ID: ALA1232972

Max Phase: Preclinical

Molecular Formula: C7H11NO2

Molecular Weight: 141.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H]1C=C(C(=O)O)CCC1

Standard InChI:  InChI=1S/C7H11NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,6H,1-3,8H2,(H,9,10)/t6-/m1/s1

Standard InChI Key:  ZCGFCFMGAXXBTD-ZCFIWIBFSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 141.17

Molecular Weight (Monoisotopic): 141.0790

AlogP: 0.51

#Rotatable Bonds: 1

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.30

CX Basic pKa: 9.89

CX LogP: -1.86

CX LogD: -1.86

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.56

Np Likeness Score: 1.17

References

1. Zigmond E, Ben Ya'acov A, Lee H, Lichtenstein Y, Shalev Z, Smith Y, Zolotarov L, Ziv E, Kalman R, Le HV, Lu H, Silverman RB, Ilan Y..  (2015)  Suppression of Hepatocellular Carcinoma by Inhibition of Overexpressed Ornithine Aminotransferase.,  6  (8): [PMID:26288681] [10.1021/acsmedchemlett.5b00153]

Source

Source(1):

• Scientific Literature