(S)-4-oxo-2-(2-phenylacetamido)-4-((S)-3-(4-(3-o-tolylureido)benzylcarbamoyl)pyrrolidin-1-yl)butanoic acid

ID: ALA3115406

PubChem CID: 76321533

Max Phase: Preclinical

Molecular Formula: C32H35N5O6

Molecular Weight: 585.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)Cc3ccccc3)C(=O)O)C2)cc1

Standard InChI:  InChI=1S/C32H35N5O6/c1-21-7-5-6-10-26(21)36-32(43)34-25-13-11-23(12-14-25)19-33-30(40)24-15-16-37(20-24)29(39)18-27(31(41)42)35-28(38)17-22-8-3-2-4-9-22/h2-14,24,27H,15-20H2,1H3,(H,33,40)(H,35,38)(H,41,42)(H2,34,36,43)/t24-,27-/m0/s1

Standard InChI Key:  BRGYYPBOMLRWHG-IGKIAQTJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3115406

   (2S)-4-[(3S)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanoic acid

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: 585.66

Molecular Weight (Monoisotopic): 585.2587

AlogP: 3.31

#Rotatable Bonds: 11

Polar Surface Area: 156.94

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.74

CX Basic pKa: ┄

CX LogP: 2.66

CX LogD: -0.63

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -1.52

References

1. Dattoli SD, De Marco R, Baiula M, Spampinato S, Greco A, Tolomelli A, Gentilucci L..  (2014)  Synthesis and assay of retro-α4β1 integrin-targeting motifs.,  73  [PMID:24412498] [10.1016/j.ejmech.2013.12.009]

Source

Source(1):

• Scientific Literature