ID: ALA5186486

Max Phase: Preclinical

Molecular Formula: C47H51F3N8O6S

Molecular Weight: 913.04

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C47H51F3N8O6S/c1-27-40(65-26-53-27)30-8-6-28(7-9-30)23-52-44(63)38-21-33(59)25-58(38)45(64)41(46(2,3)4)55-42(61)31-12-10-29(11-13-31)32-14-15-37(57-18-16-56(5)17-19-57)36(20-32)54-43(62)34-24-51-39(60)22-35(34)47(48,49)50/h6-15,20,22,24,26,33,38,41,59H,16-19,21,23,25H2,1-5H3,(H,51,60)(H,52,63)(H,54,62)(H,55,61)/t33-,38+,41-/m1/s1

Standard InChI Key:  QAANVDJLUGLPQA-OEFLFKSQSA-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: 913.04

Molecular Weight (Monoisotopic): 912.3604

AlogP: 5.92

#Rotatable Bonds: 11

Polar Surface Area: 180.07

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.00

CX Basic pKa: 7.60

CX LogP: 3.65

CX LogD: 3.23

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.11

Np Likeness Score: -0.91

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