ID: ALA5219125

Max Phase: Preclinical

Molecular Formula: C18H18ClN5O2

Molecular Weight: 371.83

Representations

Canonical SMILES:  CCOc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(CO)cc2)n1

Standard InChI:  InChI=1S/C18H18ClN5O2/c1-2-26-15-8-5-12(19)9-14(15)16-22-17(20)24-18(23-16)21-13-6-3-11(10-25)4-7-13/h3-9,25H,2,10H2,1H3,(H3,20,21,22,23,24)

Standard InChI Key:  CHQIFJVBUIFKRP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 371.83

Molecular Weight (Monoisotopic): 371.1149

AlogP: 3.41

#Rotatable Bonds: 6

Polar Surface Area: 106.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.77

CX Basic pKa: 4.99

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.22

References

1. Shahari MSB, Dolzhenko AV..  (2022)  A closer look at N²,6-substituted 1,3,5-triazine-2,4-diamines: Advances in synthesis and biological activities.,  241  [PMID:35981459] [10.1016/j.ejmech.2022.114645]

Source

Source(1):

• Scientific Literature