ID: ALA5276059

Max Phase: Preclinical

Molecular Formula: C39H34ClF3N8O8

Molecular Weight: 835.20

Representations

Canonical SMILES:  O=C(CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1

Standard InChI:  InChI=1S/C39H34ClF3N8O8/c40-27-11-8-22(18-26(27)39(41,42)43)49-38(58)48-21-6-9-23(10-7-21)59-24-14-17-44-29(19-24)34(54)46-16-2-1-15-45-32(53)20-47-28-5-3-4-25-33(28)37(57)51(36(25)56)30-12-13-31(52)50-35(30)55/h3-11,14,17-19,30,47H,1-2,12-13,15-16,20H2,(H,45,53)(H,46,54)(H2,48,49,58)(H,50,52,55)

Standard InChI Key:  CJEWOUKSOYWETG-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: 835.20

Molecular Weight (Monoisotopic): 834.2140

AlogP: 5.33

#Rotatable Bonds: 14

Polar Surface Area: 217.03

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.26

CX Basic pKa: 4.02

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.07

Np Likeness Score: -1.17

References

1. Si R, Liu N, Wang J, Zhang Q, Li Y, Pan X, Zhang J..  (2023)  Discovery of selective platelet-derived growth factor receptor-beta (PDGFR-β) bifunctional small-molecule degraders.,  77  [PMID:36508995] [10.1016/j.bmc.2022.117115]

Source

Source(1):

• Scientific Literature