(S)-3-(2-cyclohexyl-3-(4-(3-o-tolylureido)benzylcarbamoyl)-2,5-dihydro-1H-pyrrol-1-yl)-3-oxopropanoic acid

ID: ALA3590532

Chembl Id: CHEMBL3590532

PubChem CID: 122181681

Max Phase: Preclinical

Molecular Formula: C29H34N4O5

Molecular Weight: 518.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@H]2C2CCCCC2)cc1

Standard InChI:  InChI=1S/C29H34N4O5/c1-19-7-5-6-10-24(19)32-29(38)31-22-13-11-20(12-14-22)18-30-28(37)23-15-16-33(25(34)17-26(35)36)27(23)21-8-3-2-4-9-21/h5-7,10-15,21,27H,2-4,8-9,16-18H2,1H3,(H,30,37)(H,35,36)(H2,31,32,38)/t27-/m0/s1

Standard InChI Key:  RRHXZTGJYDPQIM-MHZLTWQESA-N

Alternative Forms

1. Parent:

   

   ALA3590532

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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: 518.61

Molecular Weight (Monoisotopic): 518.2529

AlogP: 4.45

#Rotatable Bonds: 8

Polar Surface Area: 127.84

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.07

CX Basic pKa: ┄

CX LogP: 4.07

CX LogD: 0.96

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -0.87

References

1. Tolomelli A, Baiula M, Viola A, Ferrazzano L, Gentilucci L, Dattoli SD, Spampinato S, Juaristi E, Escudero M..  (2015)  Dehydro-β-proline Containing α4β1 Integrin Antagonists: Stereochemical Recognition in Ligand-Receptor Interplay.,  6  (6): [PMID:26101577] [10.1021/acsmedchemlett.5b00125]

Source

Source(1):

• Scientific Literature