ID: ALA5094938

Max Phase: Preclinical

Molecular Formula: C21H20ClN7OS

Molecular Weight: 453.96

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc(-c3ccccc3)cs2)CC1

Standard InChI:  InChI=1S/C21H20ClN7OS/c22-20-26-17(23)16-18(27-20)29(11-24-16)14-8-6-13(7-9-14)19(30)28-21-25-15(10-31-21)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9H2,(H2,23,26,27)(H,25,28,30)/t13-,14+

Standard InChI Key:  XEJASSZBQWXOFA-OKILXGFUSA-N

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

Properties

Molecular Weight: 453.96

Molecular Weight (Monoisotopic): 453.1139

AlogP: 4.56

#Rotatable Bonds: 4

Polar Surface Area: 111.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.93

CX Basic pKa: 2.03

CX LogP: 4.43

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.51

References

1. Quartieri F, Nesi M, Avanzi NR, Borghi D, Casale E, Corti E, Cucchi U, Donati D, Fasolini M, Felder ER, Galvani A, Giorgini ML, Lomolino A, Menichincheri M, Orrenius C, Perrera C, Re Depaolini S, Riccardi-Sirtori F, Salsi E, Isacchi A, Gnocchi P..  (2021)  Identification of unprecedented ATP-competitive choline kinase inhibitors.,  51  [PMID:34416377] [10.1016/j.bmcl.2021.128310]

Source

Source(1):

• Scientific Literature