ID: ALA553529

Max Phase: Preclinical

Molecular Formula: C21H33Cl2N5O2

Molecular Weight: 385.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cc(Nc2cc(=O)n(CCCCN3CCNCC3)c(=O)[nH]2)ccc1C.Cl.Cl

Standard InChI:  InChI=1S/C21H31N5O2.2ClH/c1-3-17-14-18(7-6-16(17)2)23-19-15-20(27)26(21(28)24-19)11-5-4-10-25-12-8-22-9-13-25;;/h6-7,14-15,22-23H,3-5,8-13H2,1-2H3,(H,24,28);2*1H

Standard InChI Key:  WHLYGGDQJREEDK-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: 385.51

Molecular Weight (Monoisotopic): 385.2478

AlogP: 1.84

#Rotatable Bonds: 8

Polar Surface Area: 82.16

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.62

CX Basic pKa: 9.33

CX LogP: 2.29

CX LogD: 0.53

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: -1.15

References

1. Zhi C, Long ZY, Gambino J, Xu WC, Brown NC, Barnes M, Butler M, LaMarr W, Wright GE..  (2003)  Synthesis of substituted 6-anilinouracils and their inhibition of DNA polymerase IIIC and Gram-positive bacterial growth.,  46  (13): [PMID:12801236] [10.1021/jm020591z]

Source

Source(1):

• Scientific Literature