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

ID: ALA3590071

Chembl Id: CHEMBL3590071

PubChem CID: 122181320

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(c3cccnc3)CCCCC2)cc1

Standard InChI:  InChI=1S/C31H35N5O3/c1-39-25-13-11-24(12-14-25)35-30(38)36-28(18-22-19-33-27-10-4-3-9-26(22)27)29(37)34-21-31(15-5-2-6-16-31)23-8-7-17-32-20-23/h3-4,7-14,17,19-20,28,33H,2,5-6,15-16,18,21H2,1H3,(H,34,37)(H2,35,36,38)/t28-/m0/s1

Standard InChI Key:  INNVRNIOVHJSQS-NDEPHWFRSA-N

Alternative Forms

1. Parent:

   

   ALA3590071

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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: 4.87

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.78

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