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CAS 63555-63-5 C3A (70-77) molecular structure lightbox
CAS RN: 63555-63-5

C3A (70-77)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS63555-63-5
  • Purity/Analytical Methods: >99.0%
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63555-63-5 / (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Standard CAS: 63555-63-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63555-63-5
Multi CAS
Yes
Molecular Formula
C35H61N13O10
Molecular Weight
823.900000
Exact Mass
823.466435
InChI
InChI=1S/C35H61N13O10/c1-17(2)10-23(46-32(55)25(12-21-13-39-16-42-21)47-33(56)26(15-49)48-28(51)19(5)36)30(53)41-14-27(50)44-24(11-18(3)4)31(54)43-20(6)29(52)45-22(34(57)58)8-7-9-40-35(37)38/h13,16-26,49H,7-12,14-15,36H2,1-6H3,(H,41,53)(H,43,54)(H,44,50)(H,45,52)(H,46,55)(H,47,56)(H,48,51)(H,57,58)(H4,37,38,40)/t19-,20-,21?,22-,23-,24-,25-,26-/m0/s1
InChIKey
PZGDJPJCVBFTSD-FZNMGIFLSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.69
Rotatable bonds
26
H-bond acceptors
13
H-bond donors
12
Molar refractivity
212.85
TPSA
376.37

LogP / Solubility

WLOGP
-4.53
MLOGP
-3.91
XLogP3
-5.5
Consensus LogP
-4.65
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble

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)
-10.96

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
8

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