ID: ALA3394484

Max Phase: Preclinical

Molecular Formula: C18H17N5O

Molecular Weight: 319.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N2CCOCC2)n2nc3nc4ccccc4cc3c2n1

Standard InChI:  InChI=1S/C18H17N5O/c1-12-10-16(22-6-8-24-9-7-22)23-18(19-12)14-11-13-4-2-3-5-15(13)20-17(14)21-23/h2-5,10-11H,6-9H2,1H3

Standard InChI Key:  OKMPTYLJKGIZFG-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: 319.37

Molecular Weight (Monoisotopic): 319.1433

AlogP: 2.58

#Rotatable Bonds: 1

Polar Surface Area: 55.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.34

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -1.68

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