ID: ALA5287758

Max Phase: Preclinical

Molecular Formula: C41H42ClN9O7S

Molecular Weight: 840.36

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(CC(=O)NCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C41H42ClN9O7S/c1-22-23(2)59-41-34(22)36(25-8-10-26(42)11-9-25)44-28(37-47-46-24(3)50(37)41)20-33(54)49-17-15-48(16-18-49)21-32(53)43-14-5-19-58-30-7-4-6-27-35(30)40(57)51(39(27)56)29-12-13-31(52)45-38(29)55/h4,6-11,28-29H,5,12-21H2,1-3H3,(H,43,53)(H,45,52,55)/t28-,29?/m0/s1

Standard InChI Key:  ITDXUECDKFMKGU-XLTVJXRZSA-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: 840.36

Molecular Weight (Monoisotopic): 839.2616

AlogP: 3.32

#Rotatable Bonds: 11

Polar Surface Area: 188.50

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 5.58

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.17

Np Likeness Score: -1.15

References

1. Bhela IP, Ranza A, Balestrero FC, Serafini M, Aprile S, Di Martino RMC, Condorelli F, Pirali T..  (2022)  A Versatile and Sustainable Multicomponent Platform for the Synthesis of Protein Degraders: Proof-of-Concept Application to BRD4-Degrading PROTACs.,  65  (22.0): [PMID:36323630] [10.1021/acs.jmedchem.2c01218]

Source

Source(1):

• Scientific Literature