3-(3-(carbamoyl)benzamido)propanoic acid

ID: ALA219603

Chembl Id: CHEMBL219603

PubChem CID: 44418280

Max Phase: Preclinical

Molecular Formula: C20H21N3O4

Molecular Weight: 367.41

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-(3-(Carbamoyl)Benzamido)Propanoic Acid | CHEMBL219603|3-(3-(carbamoyl)benzamido)propanoic acid|BDBM50370768|PD180846

Canonical SMILES:  O=C(O)CCNC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1

Standard InChI:  InChI=1S/C20H21N3O4/c24-18(25)7-9-22-19(26)14-2-1-3-15(10-14)20(27)23-17-5-4-13-6-8-21-12-16(13)11-17/h1-5,10-11,21H,6-9,12H2,(H,22,26)(H,23,27)(H,24,25)

Standard InChI Key:  MPYXISYAFIYYRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA219603

   3-(3-(Carbamoyl)benzamido)propanoic 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: 367.41

Molecular Weight (Monoisotopic): 367.1532

AlogP: 1.79

#Rotatable Bonds: 6

Polar Surface Area: 107.53

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.27

CX Basic pKa: 8.62

CX LogP: -1.02

CX LogD: -1.04

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -0.91

References

1. Malovichko OL, Petrus AS, Krysko AA, Kabanova TA, Andronati SA, Karaseva TL, Kiriyak AV..  (2006)  Derivatives of 7-amino-1,2,3,4-tetrahydroisoquinoline and isophthalic acids as novel fibrinogen receptor antagonists.,  16  (20): [PMID:16919941] [10.1016/j.bmcl.2006.07.090]

Source

Source(1):

• Scientific Literature