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

ID: ALA3589947

Chembl Id: CHEMBL3589947

PubChem CID: 122181233

Max Phase: Preclinical

Molecular Formula: C31H34FN5O3

Molecular Weight: 543.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccnc(F)c3)CCCCC2)cc1

Standard InChI:  InChI=1S/C31H34FN5O3/c1-40-24-11-9-23(10-12-24)36-30(39)37-27(17-21-19-34-26-8-4-3-7-25(21)26)29(38)35-20-31(14-5-2-6-15-31)22-13-16-33-28(32)18-22/h3-4,7-13,16,18-19,27,34H,2,5-6,14-15,17,20H2,1H3,(H,35,38)(H2,36,37,39)/t27-/m0/s1

Standard InChI Key:  ZNRCOWICXVSBFK-MHZLTWQESA-N

Alternative Forms

1. Parent:

   

   ALA3589947

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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: 543.64

Molecular Weight (Monoisotopic): 543.2646

AlogP: 5.46

#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: ┄

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.85

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