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

ID: ALA3590530

Chembl Id: CHEMBL3590530

PubChem CID: 122181679

Max Phase: Preclinical

Molecular Formula: C26H30N4O5

Molecular Weight: 478.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)22(31)14-23(32)33)25(34)27-15-18-8-10-19(11-9-18)28-26(35)29-21-7-5-4-6-17(21)3/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,32,33)(H2,28,29,35)/t24-/m0/s1

Standard InChI Key:  IYGJJIDDHGARNB-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA3590530

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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: 478.55

Molecular Weight (Monoisotopic): 478.2216

AlogP: 3.52

#Rotatable Bonds: 8

Polar Surface Area: 127.84

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.00

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 0.05

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.90

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