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CAS 824405-61-0 Abz-Ala-Pro-Glu-Glu-Ile-Met-Arg-Arg-Gln-EDDnp molecular structure lightbox
CAS RN: 824405-61-0

Abz-Ala-Pro-Glu-Glu-Ile-Met-Arg-Arg-Gln-EDDnp

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260425 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS824405-61-0
  • Purity/Analytical Methods: >99.0%
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824405-61-0 / (4S)-4-[[(2S)-1-[(2S)-2-[(2-aminobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[2-(2,4-dinitroanilino)ethylamino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 824405-61-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
824405-61-0
Multi CAS
Yes
Molecular Formula
C61H93N21O19S
Molecular Weight
1456.600000
Exact Mass
1455.667731
InChI
InChI=1S/C61H93N21O19S/c1-5-32(2)49(79-56(94)42(20-23-48(86)87)76-54(92)41(19-22-47(84)85)77-57(95)44-15-10-29-80(44)59(97)33(3)72-50(88)35-11-6-7-12-36(35)62)58(96)78-43(24-30-102-4)55(93)74-38(13-8-25-70-60(64)65)52(90)73-39(14-9-26-71-61(66)67)53(91)75-40(18-21-46(63)83)51(89)69-28-27-68-37-17-16-34(81(98)99)31-45(37)82(100)101/h6-7,11-12,16-17,31-33,38-44,49,68H,5,8-10,13-15,18-30,62H2,1-4H3,(H2,63,83)(H,69,89)(H,72,88)(H,73,90)(H,74,93)(H,75,91)(H,76,92)(H,77,95)(H,78,96)(H,79,94)(H,84,85)(H,86,87)(H4,64,65,70)(H4,66,67,71)/t32-,33-,38-,39-,40-,41-,42-,43-,44-,49-/m0/s1
InChIKey
YENMYQHRKVAJCS-GMUSKWQMSA-N

Computed Properties

Structural Parameters

Heavy atom count
102
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
46
H-bond acceptors
22
H-bond donors
18
Molar refractivity
371.73
TPSA
653.03

LogP / Solubility

WLOGP
-3.28
MLOGP
-2.74
XLogP3
-1.6
Consensus LogP
-2.54
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-9.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.92
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)
-13.94

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
9

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