ID: ALA4643750

Max Phase: Preclinical

Molecular Formula: C45H50ClN13O8S

Molecular Weight: 968.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCc3cn(CCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)CC2)n1

Standard InChI:  InChI=1S/C45H50ClN13O8S/c1-27-6-3-9-31(46)40(27)53-42(63)34-25-48-45(68-34)51-35-24-36(50-28(2)49-35)56-15-17-57(18-16-56)38(61)11-4-7-29-26-58(55-54-29)19-21-67-23-22-66-20-14-47-32-10-5-8-30-39(32)44(65)59(43(30)64)33-12-13-37(60)52-41(33)62/h3,5-6,8-10,24-26,33,47H,4,7,11-23H2,1-2H3,(H,53,63)(H,52,60,62)(H,48,49,50,51)

Standard InChI Key:  POLFXDZCPIISDB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 968.50

Molecular Weight (Monoisotopic): 967.3315

AlogP: 4.01

#Rotatable Bonds: 20

Polar Surface Area: 248.10

Molecular Species: BASE

HBA: 18

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.49

CX Basic pKa: 10.16

CX LogP: 4.08

CX LogD: 4.00

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: -1.73

References

1. Yang Y, Gao H, Sun X, Sun Y, Qiu Y, Weng Q, Rao Y..  (2020)  Global PROTAC Toolbox for Degrading BCR-ABL Overcomes Drug-Resistant Mutants and Adverse Effects.,  63  (15): [PMID:32657579] [10.1021/acs.jmedchem.0c00967]

Source

Source(1):

• Scientific Literature