ID: ALA3394680

Max Phase: Preclinical

Molecular Formula: C18H15FN6O3S

Molecular Weight: 414.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cocn1

Standard InChI:  InChI=1S/C18H15FN6O3S/c1-11-15(16(26)20-6-14-8-28-10-21-14)29-17(23-11)24-9-22-25(18(24)27)7-12-2-4-13(19)5-3-12/h2-5,8-10H,6-7H2,1H3,(H,20,26)

Standard InChI Key:  BUNQINGTAZCYJO-UHFFFAOYSA-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: 414.42

Molecular Weight (Monoisotopic): 414.0910

AlogP: 1.90

#Rotatable Bonds: 6

Polar Surface Area: 107.84

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.82

CX Basic pKa:

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -2.08

References

1. Sun S, Zhang Z, Pokrovskaia N, Chowdhury S, Jia Q, Chang E, Khakh K, Kwan R, McLaren DG, Radomski CC, Ratkay LG, Fu J, Dales NA, Winther MD..  (2015)  Discovery of triazolone derivatives as novel, potent stearoyl-CoA desaturase-1 (SCD1) inhibitors.,  23  (3): [PMID:25555732] [10.1016/j.bmc.2014.12.014]

Source

Source(1):

• Scientific Literature