ID: ALA3358028

Max Phase: Preclinical

Molecular Formula: C33H35N3O2

Molecular Weight: 505.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C33H35N3O2/c1-23(2)34-19-24(37)22-38-25(20-35-30-15-7-3-11-26(30)27-12-4-8-16-31(27)35)21-36-32-17-9-5-13-28(32)29-14-6-10-18-33(29)36/h3-18,23-25,34,37H,19-22H2,1-2H3

Standard InChI Key:  BLTONWSCODZCNA-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: 505.66

Molecular Weight (Monoisotopic): 505.2729

AlogP: 6.35

#Rotatable Bonds: 10

Polar Surface Area: 51.35

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.87

CX LogP: 6.25

CX LogD: 3.85

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -0.18

References

1. Chen S, Wang Y, Zhou W, Li S, Peng J, Shi Z, Hu J, Liu YC, Ding H, Lin Y, Li L, Cheng S, Liu J, Lu T, Jiang H, Liu B, Zheng M, Luo C..  (2014)  Identifying novel selective non-nucleoside DNA methyltransferase 1 inhibitors through docking-based virtual screening.,  57  (21): [PMID:25333769] [10.1021/jm501134e]

Source

Source(1):

• Scientific Literature