(R) 2-[3-(2,6-Diisopropyl-phenyl)-ureido]-3-(1H-indol-3-yl)-2-methyl-N-(1,2,3,4-tetrahydro-naphthalen-1-yl)-propionamide

ID: ALA1907865

PubChem CID: 57402754

Max Phase: Preclinical

Molecular Formula: C35H42N4O2

Molecular Weight: 550.75

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)NC1CCCc2ccccc21

Standard InChI:  InChI=1S/C35H42N4O2/c1-22(2)26-16-11-17-27(23(3)4)32(26)38-34(41)39-35(5,20-25-21-36-30-18-9-8-15-29(25)30)33(40)37-31-19-10-13-24-12-6-7-14-28(24)31/h6-9,11-12,14-18,21-23,31,36H,10,13,19-20H2,1-5H3,(H,37,40)(H2,38,39,41)/t31?,35-/m1/s1

Standard InChI Key:  BCUIXRZIPCRVGV-NOUYKBLCSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1907865

   (2R)-2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-3-(1H-indol-3-yl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)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: 550.75

Molecular Weight (Monoisotopic): 550.3308

AlogP: 7.73

#Rotatable Bonds: 8

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: 13.39

CX Basic pKa: ┄

CX LogP: 7.96

CX LogD: 7.96

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -0.50

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