ID: ALA5186307

Max Phase: Preclinical

Molecular Formula: C53H62F3N9O7S

Molecular Weight: 1026.20

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=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/C53H62F3N9O7S/c1-32-46(73-31-60-32)35-12-10-33(11-13-35)28-59-50(71)43-26-38(66)30-65(43)51(72)47(52(2,3)4)62-44(67)9-7-6-8-20-57-48(69)36-16-14-34(15-17-36)37-18-19-42(64-23-21-63(5)22-24-64)41(25-37)61-49(70)39-29-58-45(68)27-40(39)53(54,55)56/h10-19,25,27,29,31,38,43,47,66H,6-9,20-24,26,28,30H2,1-5H3,(H,57,69)(H,58,68)(H,59,71)(H,61,70)(H,62,67)/t38-,43+,47-/m1/s1

Standard InChI Key:  UPLJFUHLGRAYID-MXPJCAPISA-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: 1026.20

Molecular Weight (Monoisotopic): 1025.4445

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