ID: ALA5201006

Max Phase: Preclinical

Molecular Formula: C56H60F3N9O7S

Molecular Weight: 1060.21

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccc(CNC(=O)c3ccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)cc3)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C56H60F3N9O7S/c1-33-49(76-32-63-33)38-12-10-36(11-13-38)29-62-53(74)46-26-41(69)31-68(46)54(75)50(55(2,3)4)65-48(71)24-34-6-8-35(9-7-34)28-61-51(72)39-16-14-37(15-17-39)40-18-19-45(67-22-20-66(5)21-23-67)44(25-40)64-52(73)42-30-60-47(70)27-43(42)56(57,58)59/h6-19,25,27,30,32,41,46,50,69H,20-24,26,28-29,31H2,1-5H3,(H,60,70)(H,61,72)(H,62,74)(H,64,73)(H,65,71)/t41-,46+,50-/m1/s1

Standard InChI Key:  PJYZWCPLYVFKHH-PNWJTEEHSA-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: 1060.21

Molecular Weight (Monoisotopic): 1059.4289

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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