ID: ALA5191015

Max Phase: Preclinical

Molecular Formula: C50H56F3N9O7S

Molecular Weight: 984.11

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCNC(=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/C50H56F3N9O7S/c1-29-43(70-28-57-29)32-8-6-30(7-9-32)25-56-47(68)40-23-35(63)27-62(40)48(69)44(49(2,3)4)59-41(64)16-17-54-45(66)33-12-10-31(11-13-33)34-14-15-39(61-20-18-60(5)19-21-61)38(22-34)58-46(67)36-26-55-42(65)24-37(36)50(51,52)53/h6-15,22,24,26,28,35,40,44,63H,16-21,23,25,27H2,1-5H3,(H,54,66)(H,55,65)(H,56,68)(H,58,67)(H,59,64)/t35-,40+,44-/m1/s1

Standard InChI Key:  YOILXXMNXUOXLA-HOPMZIQWSA-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: 984.11

Molecular Weight (Monoisotopic): 983.3976

AlogP: 5.43

#Rotatable Bonds: 14

Polar Surface Area: 209.17

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 10.98

CX Basic pKa: 7.60

CX LogP: 2.78

CX LogD: 2.36

Aromatic Rings: 5

Heavy Atoms: 70

QED Weighted: 0.08

Np Likeness Score: -0.97

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