ID: ALA1908340

Max Phase: Preclinical

Molecular Formula: C14H12N2O4

Molecular Weight: 272.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]12)[C@@H]1[C@H]2C(=O)NC(=O)[C@H]2[C@H]31

Standard InChI:  InChI=1S/C14H12N2O4/c17-11-7-3-1-2-4(8(7)12(18)15-11)6-5(3)9-10(6)14(20)16-13(9)19/h1-10H,(H,15,17,18)(H,16,19,20)/t3-,4-,5-,6+,7+,8-,9+,10-/m0/s1

Standard InChI Key:  DRCJGCOYHLTVNR-JCQCAICRSA-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: 272.26

Molecular Weight (Monoisotopic): 272.0797

AlogP: -1.17

#Rotatable Bonds: 0

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: -1.77

CX LogD: -1.77

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.43

Np Likeness Score: 0.49

References

1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

Source

Source(1):

• Scientific Literature