ID: ALA4101768

Max Phase: Preclinical

Molecular Formula: C25H23F3N8O2S2

Molecular Weight: 588.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5COCC4CN(c4ncc(C(F)(F)F)cn4)C5)cn3)n2)s1

Standard InChI:  InChI=1S/C25H23F3N8O2S2/c1-13-21(40-14(2)32-13)19-12-39-24(33-19)34-20-4-3-15(5-29-20)22(37)36-17-8-35(9-18(36)11-38-10-17)23-30-6-16(7-31-23)25(26,27)28/h3-7,12,17-18H,8-11H2,1-2H3,(H,29,33,34)

Standard InChI Key:  ZXFIPDSZKYQWDF-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: 588.64

Molecular Weight (Monoisotopic): 588.1337

AlogP: 4.56

#Rotatable Bonds: 5

Polar Surface Area: 109.26

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.15

CX Basic pKa: 3.11

CX LogP: 3.65

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -1.79

References

1. Tsuno N, Yukimasa A, Yoshida O, Suzuki S, Nakai H, Ogawa T, Fujiu M, Takaya K, Nozu A, Yamaguchi H, Matsuda H, Funaki S, Yamanada N, Tanimura M, Nagamatsu D, Asaki T, Horita N, Yamamoto M, Hinata M, Soga M, Imai M, Morioka Y, Kanemasa T, Sakaguchi G, Iso Y..  (2017)  Pharmacological evaluation of novel (6-aminopyridin-3-yl)(4-(pyridin-2-yl)piperazin-1-yl) methanone derivatives as TRPV4 antagonists for the treatment of pain.,  25  (7): [PMID:28284871] [10.1016/j.bmc.2017.02.047]

Source

Source(1):

• Scientific Literature