N-((1S,2R)-2-Methylcyclohexyl)-1-(5-(5-(((5-methylpyridin-2-yl)amino)methyl)-1H-pyrazol-1-yl)-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

ID: ALA4441529

Chembl Id: CHEMBL4441529

PubChem CID: 155515209

Max Phase: Preclinical

Molecular Formula: C25H34N8OS

Molecular Weight: 494.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@H]4CCCC[C@H]4C)CC3)s2)nc1

Standard InChI:  InChI=1S/C25H34N8OS/c1-17-7-8-22(26-15-17)27-16-20-9-12-28-33(20)25-31-30-24(35-25)32-13-10-19(11-14-32)23(34)29-21-6-4-3-5-18(21)2/h7-9,12,15,18-19,21H,3-6,10-11,13-14,16H2,1-2H3,(H,26,27)(H,29,34)/t18-,21+/m1/s1

Standard InChI Key:  FUGSGMMXUVQDOY-NQIIRXRSSA-N

Alternative Forms

1. Parent:

   

   ALA4441529

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 494.67

Molecular Weight (Monoisotopic): 494.2576

AlogP: 3.95

#Rotatable Bonds: 7

Polar Surface Area: 100.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.96

CX LogP: 3.97

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.87

References

1. Song S, Jiang J, Zhao L, Wang Q, Lu W, Zheng C, Zhang J, Ma H, Tian S, Zheng J, Luo L, Li Y, Yang ZJ, Zhang X..  (2019)  Structural optimization on a virtual screening hit of smoothened receptor.,  172  [PMID:30939349] [10.1016/j.ejmech.2019.03.057]

Source

Source(1):

• Scientific Literature