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CAS 1623002-61-8 SOOLLEBJNGCDOZ-FQEVSTJZSA-N molecular structure lightbox
CAS RN: 1623002-61-8

SOOLLEBJNGCDOZ-FQEVSTJZSA-N

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250129 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1623002-61-8
  • Purity/Analytical Methods: >99.0%
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1623002-61-8 / (2S)-4-methyl-2-[[2-[5-[(4-methylphenyl)sulfonylamino]-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]amino]pentanoic acid

Standard CAS: 1623002-61-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1623002-61-8
Multi CAS
No
Molecular Formula
C25H26F3N3O6S
Molecular Weight
553.600000
Exact Mass
553.149441
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)N(C=C3C(=O)C(F)(F)F)CC(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C25H26F3N3O6S/c1-14(2)10-20(24(34)35)29-22(32)13-31-12-19(23(33)25(26,27)28)18-11-16(6-9-21(18)31)30-38(36,37)17-7-4-15(3)5-8-17/h4-9,11-12,14,20,30H,10,13H2,1-3H3,(H,29,32)(H,34,35)/t20-/m0/s1
InChIKey
SOOLLEBJNGCDOZ-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
3
Molar refractivity
133.33
TPSA
134.57

LogP / Solubility

WLOGP
4.11
MLOGP
3.66
XLogP3
4.5
Consensus LogP
4.09
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
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)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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