3-(2-butynyl)-6-(4-oxazol-5-ylbenzoyl)-2-[(S)-1-(4-trifluoromethylphenyl)ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one hydrochloride

ID: ALA3727761

Chembl Id: CHEMBL3727761

PubChem CID: 57378924

Max Phase: Preclinical

Molecular Formula: C30H27ClF3N5O3

Molecular Weight: 561.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(-c3cnco3)cc1)CC2.Cl

Standard InChI:  InChI=1S/C30H26F3N5O3.ClH/c1-3-4-14-38-28(40)24-17-37(27(39)22-7-5-21(6-8-22)26-16-34-18-41-26)15-13-25(24)36-29(38)35-19(2)20-9-11-23(12-10-20)30(31,32)33;/h5-12,16,18-19H,13-15,17H2,1-2H3,(H,35,36);1H/t19-;/m0./s1

Standard InChI Key:  RKIIWHLLYWOEMF-FYZYNONXSA-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

Calculated Properties

Molecular Weight: 561.56

Molecular Weight (Monoisotopic): 561.1988

AlogP: 5.31

#Rotatable Bonds: 6

Polar Surface Area: 93.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.32

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -1.25

References

1.  (2013)  Heterocyclic compounds for the treatment of stress-related conditions, 

Source

Source(1):

• Patent Bioactivity Data