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CAS 1422269-30-4 ML 18 molecular structure lightbox
CAS RN: 1422269-30-4

ML 18

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260104 5mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260125 10mg Out of stock Inquiry
Batchno.20250602 2mg In stock Shanghai, Wuhan Inquiry
Batchno.20260402 5mg Out of stock Inquiry
  • Product code: starshine_CAS1422269-30-4
  • Purity/Analytical Methods: >99.0%
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1422269-30-4 / (2S)-3-(1H-indol-3-yl)-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(4-nitrophenyl)carbamoylamino]propanamide

Standard CAS: 1422269-30-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1422269-30-4
Multi CAS
No
Molecular Formula
C32H35N5O5
Molecular Weight
569.600000
Exact Mass
569.263819
SMILES
COC1=CC=C(C=C1)C2(CCCCC2)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C32H35N5O5/c1-42-26-15-9-23(10-16-26)32(17-5-2-6-18-32)21-34-30(38)29(19-22-20-33-28-8-4-3-7-27(22)28)36-31(39)35-24-11-13-25(14-12-24)37(40)41/h3-4,7-16,20,29,33H,2,5-6,17-19,21H2,1H3,(H,34,38)(H2,35,36,39)/t29-/m0/s1
InChIKey
JOKVJNCYOSFDGC-LJAQVGFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
4
Molar refractivity
161.81
TPSA
138.39

LogP / Solubility

WLOGP
5.84
MLOGP
5.18
XLogP3
6.1
Consensus LogP
5.71
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-8.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.41
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)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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