ID: ALA5290590

Max Phase: Preclinical

Molecular Formula: C34H32F3N7O6

Molecular Weight: 691.67

Representations

Canonical SMILES:  COc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1OCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C34H32F3N7O6/c1-16(18-9-19(34(35,36)37)11-20(38)10-18)39-31-22-12-27(49-3)28(13-25(22)40-17(2)41-31)50-15-30(46)42-24-6-4-5-21-23(24)14-44(33(21)48)26-7-8-29(45)43-32(26)47/h4-6,9-13,16,26H,7-8,14-15,38H2,1-3H3,(H,42,46)(H,39,40,41)(H,43,45,47)/t16-,26?/m1/s1

Standard InChI Key:  GVWBZLKKNJQQQV-DIERRCTGSA-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: 691.67

Molecular Weight (Monoisotopic): 691.2366

AlogP: 4.50

#Rotatable Bonds: 9

Polar Surface Area: 177.87

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.51

CX Basic pKa: 6.78

CX LogP: 3.09

CX LogD: 3.05

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.14

Np Likeness Score: -0.95

References

1. Bian Y, Alem D, Beato F, Hogenson TL, Yang X, Jiang K, Cai J, Ma WW, Fernandez-Zapico M, Tan AC, Lawrence NJ, Fleming JB, Yuan Y, Xie H..  (2022)  Development of SOS1 Inhibitor-Based Degraders to Target KRAS-Mutant Colorectal Cancer.,  65  (24.0): [PMID:36459180] [10.1021/acs.jmedchem.2c01300]

Source

Source(1):

• Scientific Literature