(S)-3-(1H-Indol-3-yl)-2-[3-(4-methoxyphenyl)ureido]-N-[[1-(2-pyridinyl)cyclohexyl]methyl]propanamide

ID: ALA3590073

Chembl Id: CHEMBL3590073

PubChem CID: 122181322

Max Phase: Preclinical

Molecular Formula: C31H35N5O3

Molecular Weight: 525.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1

Standard InChI:  InChI=1S/C31H35N5O3/c1-39-24-14-12-23(13-15-24)35-30(38)36-27(19-22-20-33-26-10-4-3-9-25(22)26)29(37)34-21-31(16-6-2-7-17-31)28-11-5-8-18-32-28/h3-5,8-15,18,20,27,33H,2,6-7,16-17,19,21H2,1H3,(H,34,37)(H2,35,36,38)/t27-/m0/s1

Standard InChI Key:  NTFUQLNNSFGESC-MHZLTWQESA-N

Alternative Forms

1. Parent:

   

   ALA3590073

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 525.65

Molecular Weight (Monoisotopic): 525.2740

AlogP: 5.32

#Rotatable Bonds: 9

Polar Surface Area: 108.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.35

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.83

References

1. Lacivita E, Schepetkin IA, Stama ML, Kirpotina LN, Colabufo NA, Perrone R, Khlebnikov AI, Quinn MT, Leopoldo M..  (2015)  Novel 3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)ureido]propanamides as selective agonists of human formyl-peptide receptor 2.,  23  (14): [PMID:25549897] [10.1016/j.bmc.2014.12.007]

Source

Source(1):

• Scientific Literature