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CAS 9002-05-5 FACTOR XA molecular structure lightbox
CAS RN: 9002-05-5

FACTOR XA

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Batchno.20250824 50μg In stock Shanghai, Chongqing Inquiry
  • Product code: starshine_CAS9002-05-5
  • Purity/Analytical Methods: >99.0%
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9002-05-5 / (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

Standard CAS: 9002-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
9002-05-5
Multi CAS
No
Molecular Formula
C217H342N68O60S3
Molecular Weight
4960.000000
Exact Mass
4958.502994
InChI
InChI=1S/C217H342N68O60S3/c1-103(2)79-139(263-187(319)141(81-105(5)6)272-207(339)169(109(13)14)280-205(337)158-54-37-75-284(158)210(342)110(15)247-175(307)126(48-32-70-237-213(226)227)250-191(323)145(262-173(305)122(219)67-77-347-19)85-115-91-242-123-44-27-24-41-119(115)123)174(306)245-95-165(300)248-151(96-286)198(330)265-140(80-104(3)4)189(321)278-156(101-346)203(335)259-137(68-78-348-20)183(315)249-130(52-36-74-241-217(234)235)185(317)283-172(113(18)293)211(343)285-76-38-53-157(285)204(336)260-134(58-64-162(223)297)182(314)274-154(99-289)202(334)276-153(98-288)200(332)268-148(88-118-94-236-102-246-118)194(326)264-143(83-107(9)10)197(329)282-170(111(16)291)208(340)273-147(87-117-93-244-125-46-29-26-43-121(117)125)193(325)251-127(49-33-71-238-214(228)229)176(308)256-135(59-65-163(224)298)186(318)281-171(112(17)292)209(341)277-155(100-290)201(333)270-150(90-167(303)304)196(328)275-152(97-287)199(331)258-131(55-61-159(220)294)178(310)255-133(57-63-161(222)296)181(313)266-144(84-114-39-22-21-23-40-114)190(322)253-129(51-35-73-240-216(232)233)184(316)279-168(108(11)12)206(338)271-142(82-106(7)8)188(320)269-149(89-164(225)299)195(327)252-128(50-34-72-239-215(230)231)177(309)267-146(86-116-92-243-124-45-28-25-42-120(116)124)192(324)257-136(60-66-166(301)302)179(311)254-132(56-62-160(221)295)180(312)261-138(212(344)345)47-30-31-69-218/h21-29,39-46,91-94,102-113,122,126-158,168-172,242-244,286-293,346H,30-38,47-90,95-101,218-219H2,1-20H3,(H2,220,294)(H2,221,295)(H2,222,296)(H2,223,297)(H2,224,298)(H2,225,299)(H,236,246)(H,245,306)(H,247,307)(H,248,300)(H,249,315)(H,250,323)(H,251,325)(H,252,327)(H,253,322)(H,254,311)(H,255,310)(H,256,308)(H,257,324)(H,258,331)(H,259,335)(H,260,336)(H,261,312)(H,262,305)(H,263,319)(H,264,326)(H,265,330)(H,266,313)(H,267,309)(H,268,332)(H,269,320)(H,270,333)(H,271,338)(H,272,339)(H,273,340)(H,274,314)(H,275,328)(H,276,334)(H,277,341)(H,278,321)(H,279,316)(H,280,337)(H,281,318)(H,282,329)(H,283,317)(H,301,302)(H,303,304)(H,344,345)(H4,226,227,237)(H4,228,229,238)(H4,230,231,239)(H4,232,233,240)(H4,234,235,241)/t110-,111+,112+,113+,122-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,168-,169-,170-,171-,172-/m0/s1
InChIKey
PGOHTUIFYSHAQG-LJSDBVFPSA-N

Computed Properties

Structural Parameters

Heavy atom count
348
Aromatic heavy atom count
38
Fraction Csp3
0.6
Rotatable bonds
162
H-bond acceptors
68
H-bond donors
77
Molar refractivity
1264.66
TPSA
2116.29

LogP / Solubility

WLOGP
-22.1
MLOGP
-18.87
XLogP3
-19.1
Consensus LogP
-20.02
Log S (ESOL)
-6.06
Class (ESOL)
Insoluble
Log S (Ali)
-24.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-48.66

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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