(3S,4S)-8-(5-(3-chloro-2-(5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-ylamino)pyridin-4-ylthio)pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

ID: ALA5179617

Chembl Id: CHEMBL5179617

PubChem CID: 164887497

Max Phase: Preclinical

Molecular Formula: C33H35ClF2N10OS

Molecular Weight: 693.23

Names and Identifiers

Canonical SMILES:  Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C

Standard InChI:  InChI=1S/C33H35ClF2N10OS/c1-17(2)46-19(4)42-29-21(35)11-20(12-23(29)46)28-22(36)13-41-32(43-28)44-31-27(34)24(5-8-38-31)48-26-15-39-25(14-40-26)45-9-6-33(7-10-45)16-47-18(3)30(33)37/h5,8,11-15,17-18,30H,6-7,9-10,16,37H2,1-4H3,(H,38,41,43,44)/t18-,30+/m0/s1

Standard InChI Key:  ZDEBEWQYXJZQRS-YVGXBJCXSA-N

Alternative Forms

1. Parent:

   

   ALA5179617

   ---

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

Calculated Properties

Molecular Weight: 693.23

Molecular Weight (Monoisotopic): 692.2373

AlogP: 6.73

#Rotatable Bonds: 7

Polar Surface Area: 132.79

Molecular Species: BASE

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.47

CX Basic pKa: 9.52

CX LogP: 4.56

CX LogD: 3.66

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.19

Np Likeness Score: -1.02

References

1. Chen X, Shu C, Li W, Hou Q, Luo G, Yang K, Wu X..  (2022)  Discovery of a Novel Src Homology-2 Domain Containing Protein Tyrosine Phosphatase-2 (SHP2) and Cyclin-Dependent Kinase 4 (CDK4) Dual Inhibitor for the Treatment of Triple-Negative Breast Cancer.,  65  (9.0): [PMID:35447031] [10.1021/acs.jmedchem.2c00063]

Source

Source(1):

• Scientific Literature