ID: ALA4646997

Max Phase: Preclinical

Molecular Formula: C18H24N4O

Molecular Weight: 312.42

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-c2ncnc(N[C@H]3CC[C@H](CN)CC3)c2O)cc1

Standard InChI:  InChI=1S/C18H24N4O/c1-12-2-6-14(7-3-12)16-17(23)18(21-11-20-16)22-15-8-4-13(10-19)5-9-15/h2-3,6-7,11,13,15,23H,4-5,8-10,19H2,1H3,(H,20,21,22)/t13-,15-

Standard InChI Key:  VHCSLMOVMOSQMX-CTYIDZIISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 312.42

Molecular Weight (Monoisotopic): 312.1950

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 84.06

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.83

CX Basic pKa: 10.24

CX LogP: 2.36

CX LogD: 1.14

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -0.70

References

1. Jayne CL, Andreani T, Chan TY, Chelliah MV, Clasby MC, Dwyer M, Eagen KA, Fried S, Greenlee WJ, Guo Z, Hawes B, Hruza A, Ingram R, Keertikar KM, Neelamkavil S, Reichert P, Xia Y, Chackalamannil S..  (2020)  Discovery of hydroxy pyrimidine Factor IXa inhibitors.,  30  (15): [PMID:32527459] [10.1016/j.bmcl.2020.127279]

Source

Source(1):

• Scientific Literature