ID: ALA5194712

Max Phase: Preclinical

Molecular Formula: C36H41ClN8O2

Molecular Weight: 653.23

Representations

Canonical SMILES:  CC(C)C=C(C#N)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N

Standard InChI:  InChI=1S/C36H41ClN8O2/c1-24(2)19-26(20-39)35(46)45-18-17-44(21-27(45)12-14-38)34-29-13-16-43(32-11-5-8-25-7-4-10-30(37)33(25)32)22-31(29)40-36(41-34)47-23-28-9-6-15-42(28)3/h4-5,7-8,10-11,19,24,27-28H,6,9,12-13,15-18,21-23H2,1-3H3/t27-,28-/m0/s1

Standard InChI Key:  DNZPBTTVMCIORV-NSOVKSMOSA-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: 653.23

Molecular Weight (Monoisotopic): 652.3041

AlogP: 5.36

#Rotatable Bonds: 8

Polar Surface Area: 112.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.46

CX LogP: 5.90

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.23

Np Likeness Score: -0.69

References

1. Yang F, Wen Y, Wang C, Zhou Y, Zhou Y, Zhang ZM, Liu T, Lu X..  (2022)  Efficient targeted oncogenic KRAS^G12C degradation via first reversible-covalent PROTAC.,  230  [PMID:35007863] [10.1016/j.ejmech.2021.114088]

Source

Source(1):

• Scientific Literature