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

ID: ALA3590069

Chembl Id: CHEMBL3590069

PubChem CID: 122181318

Max Phase: Preclinical

Molecular Formula: C32H36N4O3

Molecular Weight: 524.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccc3)CCCCC2)cc1

Standard InChI:  InChI=1S/C32H36N4O3/c1-39-26-16-14-25(15-17-26)35-31(38)36-29(20-23-21-33-28-13-7-6-12-27(23)28)30(37)34-22-32(18-8-3-9-19-32)24-10-4-2-5-11-24/h2,4-7,10-17,21,29,33H,3,8-9,18-20,22H2,1H3,(H,34,37)(H2,35,36,38)/t29-/m0/s1

Standard InChI Key:  NMWHWNGAWSDIFW-LJAQVGFWSA-N

Alternative Forms

1. Parent:

   

   ALA3590069

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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: 524.67

Molecular Weight (Monoisotopic): 524.2787

AlogP: 5.93

#Rotatable Bonds: 9

Polar Surface Area: 95.25

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -0.68

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