ID: ALA5203844

Max Phase: Preclinical

Molecular Formula: C46H41F3N8O7

Molecular Weight: 874.88

Representations

Canonical SMILES:  CN1CCN(c2ccc(-c3ccc(C(=O)NCc4ccc(CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C46H41F3N8O7/c1-55-16-18-56(19-17-55)37-13-10-30(20-36(37)53-42(61)34-25-51-40(59)22-35(34)46(47,48)49)28-6-8-29(9-7-28)41(60)52-24-27-4-2-26(3-5-27)23-50-31-11-12-32-33(21-31)45(64)57(44(32)63)38-14-15-39(58)54-43(38)62/h2-13,20-22,25,38,50H,14-19,23-24H2,1H3,(H,51,59)(H,52,60)(H,53,61)(H,54,58,62)

Standard InChI Key:  PXGLQUOVJRNPQL-UHFFFAOYSA-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: 874.88

Molecular Weight (Monoisotopic): 874.3050

AlogP: 5.01

#Rotatable Bonds: 11

Polar Surface Area: 193.12

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.90

CX Basic pKa: 7.60

CX LogP: 3.13

CX LogD: 2.72

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.11

Np Likeness Score: -1.07

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