ID: ALA5196498

Max Phase: Preclinical

Molecular Formula: C43H41F3N10O8

Molecular Weight: 882.86

Representations

Canonical SMILES:  C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1

Standard InChI:  InChI=1S/C43H41F3N10O8/c1-3-33(57)48-24-7-4-8-25(21-24)49-38-28(43(44,45)46)23-47-42(53-38)51-29-14-13-26(22-32(29)64-2)54-17-19-55(20-18-54)36(60)12-6-11-34(58)50-30-10-5-9-27-37(30)41(63)56(40(27)62)31-15-16-35(59)52-39(31)61/h3-5,7-10,13-14,21-23,31H,1,6,11-12,15-20H2,2H3,(H,48,57)(H,50,58)(H,52,59,61)(H2,47,49,51,53)

Standard InChI Key:  OBHMXNAEXVRWTQ-UHFFFAOYSA-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: 882.86

Molecular Weight (Monoisotopic): 882.3061

AlogP: 4.97

#Rotatable Bonds: 14

Polar Surface Area: 224.37

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.57

CX Basic pKa: 4.34

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.08

Np Likeness Score: -1.12

References

1. Li Q, Guo Q, Wang S, Wan S, Li Z, Zhang J, Wu X..  (2022)  Design and synthesis of proteolysis targeting chimeras (PROTACs) as an EGFR degrader based on CO-1686.,  238  [PMID:35594654] [10.1016/j.ejmech.2022.114455]

Source

Source(1):

• Scientific Literature