ID: ALA5278011

Max Phase: Preclinical

Molecular Formula: C24H25ClN8S

Molecular Weight: 493.04

Representations

Canonical SMILES:  CNc1nccc(Sc2cnc3[nH]c(N4CCC5(CC4)Cc4ccccc4[C@H]5N)nc3n2)c1Cl

Standard InChI:  InChI=1S/C24H25ClN8S/c1-27-20-18(25)16(6-9-28-20)34-17-13-29-21-22(30-17)32-23(31-21)33-10-7-24(8-11-33)12-14-4-2-3-5-15(14)19(24)26/h2-6,9,13,19H,7-8,10-12,26H2,1H3,(H,27,28)(H,29,30,31,32)/t19-/m1/s1

Standard InChI Key:  LIRDXRZDIYCZRT-LJQANCHMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 493.04

Molecular Weight (Monoisotopic): 492.1611

AlogP: 4.44

#Rotatable Bonds: 4

Polar Surface Area: 108.64

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.27

CX Basic pKa: 10.81

CX LogP: 3.85

CX LogD: 2.13

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.55

References

1. Torrente E, Fodale V, Ciammaichella A, Ferrigno F, Ontoria JM, Ponzi S, Rossetti I, Sferrazza A, Amaudrut J, Missineo A, Esposito S, Palombo S, Nibbio M, Cerretani M, Bisbocci M, Cellucci A, di Marco A, Alli C, Pucci V, Toniatti C, Petrocchi A..  (2023)  Discovery of a Novel Series of Imidazopyrazine Derivatives as Potent SHP2 Allosteric Inhibitors.,  14  (2.0): [PMID:36793438] [10.1021/acsmedchemlett.2c00454]

Source

Source(1):

• Scientific Literature