ID: ALA3526714

Max Phase: Preclinical

Molecular Formula: C18H20ClN5O2

Molecular Weight: 337.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCNc1ccc2nnn3c4ccc(O)cc4c(=O)c1c23.Cl

Standard InChI:  InChI=1S/C18H19N5O2.ClH/c1-22(2)9-3-8-19-13-5-6-14-17-16(13)18(25)12-10-11(24)4-7-15(12)23(17)21-20-14;/h4-7,10,19,24H,3,8-9H2,1-2H3;1H

Standard InChI Key:  ABXUQMWTLFIBBL-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: 337.38

Molecular Weight (Monoisotopic): 337.1539

AlogP: 1.90

#Rotatable Bonds: 5

Polar Surface Area: 82.76

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.41

CX Basic pKa: 8.60

CX LogP: 2.12

CX LogD: 1.15

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: -0.96

References

1. Pawlowska M, Chu R, Fedejko-Kap B, Augustin E, Mazerska Z, Radominska-Pandya A, Chambers TC..  (2013)  Metabolic transformation of antitumor acridinone C-1305 but not C-1311 via selective cellular expression of UGT1A10 increases cytotoxic response: implications for clinical use.,  41  (2): [PMID:23160818] [10.1124/dmd.112.047811]

Source

Source(1):

• Scientific Literature