ID: ALA5188550

Max Phase: Preclinical

Molecular Formula: C48H55Cl2N7O7S

Molecular Weight: 944.98

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C48H55Cl2N7O7S/c1-29-44(65-28-53-29)32-10-7-30(8-11-32)24-52-46(61)39-23-35(58)26-57(39)47(62)45(48(2,3)4)55-42(59)15-17-63-18-19-64-40-14-12-33(38-27-56-16-5-6-41(56)54-38)22-34(40)25-51-43(60)21-31-9-13-36(49)37(50)20-31/h7-14,20,22,27-28,35,39,45,58H,5-6,15-19,21,23-26H2,1-4H3,(H,51,60)(H,52,61)(H,55,59)/t35-,39+,45-/m1/s1

Standard InChI Key:  HXWVYVXJBYTQQT-TZEXNLEWSA-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: 944.98

Molecular Weight (Monoisotopic): 943.3261

AlogP: 6.69

#Rotatable Bonds: 18

Polar Surface Area: 177.01

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.25

CX Basic pKa: 5.92

CX LogP: 4.85

CX LogD: 4.84

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.07

Np Likeness Score: -0.99

References

1. Dölle A, Adhikari B, Krämer A, Weckesser J, Berner N, Berger LM, Diebold M, Szewczyk MM, Barsyte-Lovejoy D, Arrowsmith CH, Gebel J, Löhr F, Dötsch V, Eilers M, Heinzlmeir S, Kuster B, Sotriffer C, Wolf E, Knapp S..  (2021)  Design, Synthesis, and Evaluation of WD-Repeat-Containing Protein 5 (WDR5) Degraders.,  64  (15.0): [PMID:33980013] [10.1021/acs.jmedchem.1c00146]

Source

Source(1):

• Scientific Literature