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CAS 1461648-55-4 P1 molecular structure lightbox
CAS RN: 1461648-55-4

P1

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  • Product code: starshine_CAS1461648-55-4
  • Purity/Analytical Methods: >99.0%
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1461648-55-4 / [4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pent-4-ynylamino)propyl]phenyl] ethenesulfonate

Standard CAS: 1461648-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1461648-55-4
Multi CAS
No
Molecular Formula
C30H37N3O7S
Molecular Weight
583.700000
Exact Mass
583.235222
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)C=C)C(=O)NCCCC#C
InChI
InChI=1S/C30H37N3O7S/c1-6-8-12-19-31-27(34)25(21-23-15-17-24(18-16-23)40-41(37,38)7-2)32-28(35)26(20-22-13-10-9-11-14-22)33-29(36)39-30(3,4)5/h1,7,9-11,13-18,25-26H,2,8,12,19-21H2,3-5H3,(H,31,34)(H,32,35)(H,33,36)/t25-,26-/m0/s1
InChIKey
RNMDSOKRNOMQFX-UIOOFZCWSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
3
Molar refractivity
156.2
TPSA
139.9

LogP / Solubility

WLOGP
3.23
MLOGP
2.89
XLogP3
3.9
Consensus LogP
3.34
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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