ID: ALA4546378

Max Phase: Preclinical

Molecular Formula: C20H25Cl2N5O2S

Molecular Weight: 470.43

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1OCC2(CCN(c3nc(N)c(Sc4cccc(Cl)c4Cl)c(=O)n3C)CC2)[C@@H]1N

Standard InChI:  InChI=1S/C20H25Cl2N5O2S/c1-11-16(23)20(10-29-11)6-8-27(9-7-20)19-25-17(24)15(18(28)26(19)2)30-13-5-3-4-12(21)14(13)22/h3-5,11,16H,6-10,23-24H2,1-2H3/t11-,16+/m0/s1

Standard InChI Key:  YDOIDJXVWAVDGD-MEDUHNTESA-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: 470.43

Molecular Weight (Monoisotopic): 469.1106

AlogP: 3.15

#Rotatable Bonds: 3

Polar Surface Area: 99.40

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.18

CX LogP: 2.43

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.71

Np Likeness Score: -0.50

References

1. Sarver P, Acker M, Bagdanoff JT, Chen Z, Chen YN, Chan H, Firestone B, Fodor M, Fortanet J, Hao H, Hentemann M, Kato M, Koenig R, LaBonte LR, Liu G, Liu S, Liu C, McNeill E, Mohseni M, Sendzik M, Stams T, Spence S, Tamez V, Tichkule R, Towler C, Wang H, Wang P, Williams SL, Yu B, LaMarche MJ..  (2019)  6-Amino-3-methylpyrimidinones as Potent, Selective, and Orally Efficacious SHP2 Inhibitors.,  62  (4): [PMID:30688459] [10.1021/acs.jmedchem.8b01726]

Source

Source(1):

• Scientific Literature