ID: ALA3393075

Max Phase: Preclinical

Molecular Formula: C16H15N5

Molecular Weight: 277.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(N(C)C)n2nc3nc4ccccc4cc3c2n1

Standard InChI:  InChI=1S/C16H15N5/c1-10-8-14(20(2)3)21-16(17-10)12-9-11-6-4-5-7-13(11)18-15(12)19-21/h4-9H,1-3H3

Standard InChI Key:  URGRXBQQLOXSGV-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: 277.33

Molecular Weight (Monoisotopic): 277.1327

AlogP: 2.81

#Rotatable Bonds: 1

Polar Surface Area: 46.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.45

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -1.32

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