ID: ALA5185805

Max Phase: Preclinical

Molecular Formula: C37H43ClN8O2

Molecular Weight: 667.26

Representations

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

Standard InChI:  InChI=1S/C37H43ClN8O2/c1-37(2,3)20-26(21-40)35(47)46-19-18-45(22-27(46)13-15-39)34-29-14-17-44(32-12-6-9-25-8-5-11-30(38)33(25)32)23-31(29)41-36(42-34)48-24-28-10-7-16-43(28)4/h5-6,8-9,11-12,20,27-28H,7,10,13-14,16-19,22-24H2,1-4H3/t27-,28-/m0/s1

Standard InChI Key:  UMJDNEMDMYIUFH-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: 667.26

Molecular Weight (Monoisotopic): 666.3198

AlogP: 5.75

#Rotatable Bonds: 7

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: 6.20

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 48

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