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CAS 138949-73-2 THR-ARG-SER-ALA-TRP molecular structure lightbox
CAS RN: 138949-73-2

THR-ARG-SER-ALA-TRP

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  • Product code: starshine_CAS138949-73-2
  • Purity/Analytical Methods: >99.0%
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138949-73-2 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Standard CAS: 138949-73-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138949-73-2
Multi CAS
No
Molecular Formula
C27H41N9O8
Molecular Weight
619.700000
Exact Mass
619.307809
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N)O
InChI
InChI=1S/C27H41N9O8/c1-13(22(39)35-19(26(43)44)10-15-11-32-17-7-4-3-6-16(15)17)33-24(41)20(12-37)36-23(40)18(8-5-9-31-27(29)30)34-25(42)21(28)14(2)38/h3-4,6-7,11,13-14,18-21,32,37-38H,5,8-10,12,28H2,1-2H3,(H,33,41)(H,34,42)(H,35,39)(H,36,40)(H,43,44)(H4,29,30,31)/t13-,14+,18-,19-,20-,21-/m0/s1
InChIKey
FFEMNOZDYSNTNO-TWGJCYIBSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
9
Fraction Csp3
0.48
Rotatable bonds
17
H-bond acceptors
9
H-bond donors
11
Molar refractivity
159.69
TPSA
300.37

LogP / Solubility

WLOGP
-3.49
MLOGP
-3.02
XLogP3
-5.8
Consensus LogP
-4.1
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately 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)
-8.98

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
7

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