ID: ALA4085220

Max Phase: Preclinical

Molecular Formula: C19H30N6O3

Molecular Weight: 390.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC1CCCCC1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C19H30N6O3/c1-2-24(8-12-6-4-3-5-7-12)9-13-15(26)16(27)19(28-13)25-11-23-14-17(20)21-10-22-18(14)25/h10-13,15-16,19,26-27H,2-9H2,1H3,(H2,20,21,22)/t13-,15-,16-,19-/m1/s1

Standard InChI Key:  DZAYJPVGZMWXBO-NVQRDWNXSA-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: 390.49

Molecular Weight (Monoisotopic): 390.2379

AlogP: 0.93

#Rotatable Bonds: 6

Polar Surface Area: 122.55

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.47

CX Basic pKa: 9.16

CX LogP: 1.09

CX LogD: -0.68

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: 0.25

References

1. Liu Q, Cai X, Yang D, Chen Y, Wang Y, Shao L, Wang MW..  (2017)  Cycloalkane analogues of sinefungin as EHMT1/2 inhibitors.,  25  (17): [PMID:28739157] [10.1016/j.bmc.2017.06.032]

Source

Source(1):

• Scientific Literature