ID: ALA5271480

Max Phase: Preclinical

Molecular Formula: C23H21F3N8S

Molecular Weight: 498.54

Representations

Canonical SMILES:  NC[C@]1(c2ccccn2)[C@@H]2CCN(c3nc4nc(Sc5cccnc5C(F)(F)F)cnc4[nH]3)C[C@@H]21

Standard InChI:  InChI=1S/C23H21F3N8S/c24-23(25,26)18-15(4-3-8-29-18)35-17-10-30-19-20(31-17)33-21(32-19)34-9-6-13-14(11-34)22(13,12-27)16-5-1-2-7-28-16/h1-5,7-8,10,13-14H,6,9,11-12,27H2,(H,30,31,32,33)/t13-,14+,22+/m1/s1

Standard InChI Key:  WTIOWTGQNZHSHZ-QLEMLULZSA-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: 498.54

Molecular Weight (Monoisotopic): 498.1562

AlogP: 3.67

#Rotatable Bonds: 5

Polar Surface Area: 109.50

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.79

CX Basic pKa: 9.27

CX LogP: 3.10

CX LogD: 1.38

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.81

References

1. Petrocchi A, Grillo A, Ferrante L, Randazzo P, Prandi A, De Matteo M, Iaccarino C, Bisbocci M, Cellucci A, Alli C, Nibbio M, Pucci V, Amaudrut J, Montalbetti C, Toniatti C, Di Fabio R..  (2023)  Discovery of a Novel Series of Potent SHP2 Allosteric Inhibitors.,  14  (5): [PMID:37197453] [10.1021/acsmedchemlett.3c00059]

Source

Source(1):

• Scientific Literature