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

ID: ALA3590075

Chembl Id: CHEMBL3590075

PubChem CID: 122181324

Max Phase: Preclinical

Molecular Formula: C32H35FN4O3

Molecular Weight: 542.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(F)cc3)CCCCC2)cc1

Standard InChI:  InChI=1S/C32H35FN4O3/c1-40-26-15-13-25(14-16-26)36-31(39)37-29(19-22-20-34-28-8-4-3-7-27(22)28)30(38)35-21-32(17-5-2-6-18-32)23-9-11-24(33)12-10-23/h3-4,7-16,20,29,34H,2,5-6,17-19,21H2,1H3,(H,35,38)(H2,36,37,39)/t29-/m0/s1

Standard InChI Key:  BSKZOVBCAGHHCL-LJAQVGFWSA-N

Alternative Forms

1. Parent:

   

   ALA3590075

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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: 542.66

Molecular Weight (Monoisotopic): 542.2693

AlogP: 6.07

#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: 5.93

CX LogD: 5.93

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.88

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