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CAS 55658-47-4 BLEOMYCIN A5 HYDROCHLORIDE molecular structure lightbox
CAS RN: 55658-47-4

BLEOMYCIN A5 HYDROCHLORIDE

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Batchno.20250202 10mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS55658-47-4
  • Purity/Analytical Methods: >99.0%
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55658-47-4 / [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[3-(4-aminobutylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate;hydrochloride

Standard CAS: 55658-47-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55658-47-4
Multi CAS
Yes
Molecular Formula
C57H90CLN19O21S2
Molecular Weight
1477.000000
Exact Mass
1475.568861
InChI
InChI=1S/C57H89N19O21S2.ClH/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58;/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76);1H
InChIKey
NRVKJXFKQWUKCB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
100
Aromatic heavy atom count
21
Fraction Csp3
0.63
Rotatable bonds
39
H-bond acceptors
33
H-bond donors
22
Molar refractivity
353.1
TPSA
665.12

LogP / Solubility

WLOGP
-7.83
MLOGP
-6.74
XLogP3
-7.83
Consensus LogP
-7.47
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
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)
-17.29

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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