ID: ALA5171974

Max Phase: Preclinical

Molecular Formula: C36H39ClN8O2

Molecular Weight: 651.22

Representations

Canonical SMILES:  CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C(C#N)=CC4CC4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2

Standard InChI:  InChI=1S/C36H39ClN8O2/c1-42-15-4-7-28(42)23-47-36-40-31-22-43(32-9-3-6-25-5-2-8-30(37)33(25)32)16-13-29(31)34(41-36)44-17-18-45(27(21-44)12-14-38)35(46)26(20-39)19-24-10-11-24/h2-3,5-6,8-9,19,24,27-28H,4,7,10-13,15-18,21-23H2,1H3/t27-,28-/m0/s1

Standard InChI Key:  CROGWWKTKKFIJR-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: 651.22

Molecular Weight (Monoisotopic): 650.2885

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: 5.43

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.24

Np Likeness Score: -0.68

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