CAS RN: 143744-88-1
DANSYL-GCVLS
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- Product code: starshine_CAS143744-88-1
- Purity/Analytical Methods: >99.0%
143744-88-1 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
Basic Information
CAS
143744-88-1
Multi CAS
No
Molecular Formula
C31H46N6O9S2
Molecular Weight
710.900000
Exact Mass
710.276769
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C
InChI
InChI=1S/C31H46N6O9S2/c1-17(2)13-21(28(40)35-22(15-38)31(43)44)34-30(42)27(18(3)4)36-29(41)23(16-47)33-26(39)14-32-48(45,46)25-12-8-9-19-20(25)10-7-11-24(19)37(5)6/h7-12,17-18,21-23,27,32,38,47H,13-16H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,43,44)/t21-,22-,23-,27-/m0/s1
InChIKey
PYFRGABQIDFXHO-FAWUNYRSSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
10
Fraction Csp3
0.52
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
8
Molar refractivity
184.05
TPSA
223.34
LogP / Solubility
WLOGP
-0.17
MLOGP
-0.09
XLogP3
2
Consensus LogP
0.58
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
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)
-7.18
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
6
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