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

ID: ALA3728824

Chembl Id: CHEMBL3728824

PubChem CID: 66685768

Max Phase: Preclinical

Molecular Formula: C30H26F3N5O2

Molecular Weight: 545.57

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)c1ccc3ccccc3n1)CC2

Standard InChI:  InChI=1S/C30H26F3N5O2/c1-3-4-16-38-27(39)23-18-37(28(40)26-14-11-21-7-5-6-8-24(21)35-26)17-15-25(23)36-29(38)34-19(2)20-9-12-22(13-10-20)30(31,32)33/h5-14,19H,15-18H2,1-2H3,(H,34,36)/t19-/m0/s1

Standard InChI Key:  SFYFPOUJZVTQOB-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3728824

   3-but-2-ynyl-6-(quinoline-2-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

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: 545.57

Molecular Weight (Monoisotopic): 545.2039

AlogP: 5.21

#Rotatable Bonds: 5

Polar Surface Area: 80.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.29

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -1.26

References

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

2.  (2015)  Heterocyclic compounds for the treatment of stress-related conditions, 

Source

Source(2):

• BindingDB Database
• Patent Bioactivity Data