ID: ALA5220686

Max Phase: Preclinical

Molecular Formula: C23H29N7O

Molecular Weight: 419.53

Representations

Canonical SMILES:  COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)c1

Standard InChI:  InChI=1S/C23H29N7O/c1-16-7-8-18(13-17(16)2)25-23-27-21(26-22(24)28-23)15-29-9-11-30(12-10-29)19-5-4-6-20(14-19)31-3/h4-8,13-14H,9-12,15H2,1-3H3,(H3,24,25,26,27,28)

Standard InChI Key:  STKSULQULJWEMU-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: 419.53

Molecular Weight (Monoisotopic): 419.2434

AlogP: 3.15

#Rotatable Bonds: 6

Polar Surface Area: 92.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.16

CX Basic pKa: 5.74

CX LogP: 4.60

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.99

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