ID: ALA3394482

Max Phase: Preclinical

Molecular Formula: C14H10N4O

Molecular Weight: 250.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)n2nc3nc4ccccc4cc3c2[nH]1

Standard InChI:  InChI=1S/C14H10N4O/c1-8-6-12(19)18-14(15-8)10-7-9-4-2-3-5-11(9)16-13(10)17-18/h2-7,15H,1H3

Standard InChI Key:  LMZMEECPLYNDOR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 250.26

Molecular Weight (Monoisotopic): 250.0855

AlogP: 2.03

#Rotatable Bonds: 0

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.63

CX Basic pKa: 1.12

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -1.25

References

1. Karthikeyan C, Lee C, Moore J, Mittal R, Suswam EA, Abbott KL, Pondugula SR, Manne U, Narayanan NK, Trivedi P, Tiwari AK, Tiwari AK..  (2015)  IND-2, a pyrimido[1″,2″:1,5]pyrazolo[3,4-b]quinoline derivative, circumvents multi-drug resistance and causes apoptosis in colon cancer cells.,  23  (3): [PMID:25537531] [10.1016/j.bmc.2014.11.043]

Source

Source(1):

• Scientific Literature