(S) 2-[3-(2,6-Diisopropyl-phenyl)-ureido]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenyl-cyclohexyl)-propionamide

ID: ALA1907682

PubChem CID: 57391433

Max Phase: Preclinical

Molecular Formula: C37H46N4O2

Molecular Weight: 578.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1c1ccccc1

Standard InChI:  InChI=1S/C37H46N4O2/c1-24(2)28-18-13-19-29(25(3)4)34(28)40-36(43)41-37(5,22-27-23-38-32-20-11-9-17-31(27)32)35(42)39-33-21-12-10-16-30(33)26-14-7-6-8-15-26/h6-9,11,13-15,17-20,23-25,30,33,38H,10,12,16,21-22H2,1-5H3,(H,39,42)(H2,40,41,43)/t30?,33?,37-/m0/s1

Standard InChI Key:  FPXQVXWPGHSEEF-VHPZEBDXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1907682

   (2S)-2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylcyclohexyl)propanamide

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: 578.80

Molecular Weight (Monoisotopic): 578.3621

AlogP: 8.38

#Rotatable Bonds: 9

Polar Surface Area: 86.02

Molecular Species: NEUTRAL

HBA: 2

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.56

CX Basic pKa: ┄

CX LogP: 8.54

CX LogD: 8.54

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: -0.33

References

1. Eden J, Hall M, Higginbottom M, Horwell D, Howson W, Hughes J, Jordan R, Lewthwaite R, Martin K, McKnight A, O'Toole J, Pinnock R, Pritchard M, Suman-Chauhan N, Williams S.  (1996)  PD 165929 the first high affinity non-peptide neuromedin-B (NMB) receptor selective antagonist,  6  (21): [10.1016/0960-894X(96)00481-7]

Source

Source(1):

• Scientific Literature