ID: ALA5205064

Max Phase: Preclinical

Molecular Formula: C35H39ClN8O2

Molecular Weight: 639.20

Representations

Canonical SMILES:  CCC=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/C35H39ClN8O2/c1-3-7-25(20-38)34(45)44-19-18-43(21-26(44)13-15-37)33-28-14-17-42(31-12-5-9-24-8-4-11-29(36)32(24)31)22-30(28)39-35(40-33)46-23-27-10-6-16-41(27)2/h4-5,7-9,11-12,26-27H,3,6,10,13-14,16-19,21-23H2,1-2H3/t26-,27-/m0/s1

Standard InChI Key:  NPSYWTLRXOGYIZ-SVBPBHIXSA-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: 639.20

Molecular Weight (Monoisotopic): 638.2885

AlogP: 5.11

#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: 5.61

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.25

Np Likeness Score: -0.73

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