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

ID: ALA3729534

Chembl Id: CHEMBL3729534

PubChem CID: 66689603

Max Phase: Preclinical

Molecular Formula: C30H28Cl2F3N5O2

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)c1ccc3cccnc3c1)CC2.Cl.Cl

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

Standard InChI Key:  SIXQOUDXMQSDCN-TXEPZDRESA-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: 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: 3.44

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: -1.35

References

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

Source

Source(1):

• Patent Bioactivity Data