ID: ALA5185035

Max Phase: Preclinical

Molecular Formula: C51H58F3N9O7S

Molecular Weight: 998.14

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=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/C51H58F3N9O7S/c1-30-44(71-29-58-30)33-10-8-31(9-11-33)26-57-48(69)41-24-36(64)28-63(41)49(70)45(50(2,3)4)60-42(65)7-6-18-55-46(67)34-14-12-32(13-15-34)35-16-17-40(62-21-19-61(5)20-22-62)39(23-35)59-47(68)37-27-56-43(66)25-38(37)51(52,53)54/h8-17,23,25,27,29,36,41,45,64H,6-7,18-22,24,26,28H2,1-5H3,(H,55,67)(H,56,66)(H,57,69)(H,59,68)(H,60,65)/t36-,41+,45-/m1/s1

Standard InChI Key:  KFCLTULBYCCZBG-LTJJNQLXSA-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: 998.14

Molecular Weight (Monoisotopic): 997.4132

AlogP: 5.82

#Rotatable Bonds: 15

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: 3.07

CX LogD: 2.65

Aromatic Rings: 5

Heavy Atoms: 71

QED Weighted: 0.07

Np Likeness Score: -0.92

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