ID: ALA5191415

Max Phase: Preclinical

Molecular Formula: C33H37N5O4

Molecular Weight: 567.69

Representations

Canonical SMILES:  CNC(=O)C1c2ccccc2CN1C(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)CNCCOc1ccc(C)cc1

Standard InChI:  InChI=1S/C33H37N5O4/c1-21-12-14-24(15-13-21)42-17-16-35-19-30(39)37-29(18-27-22(2)36-28-11-7-6-10-26(27)28)33(41)38-20-23-8-4-5-9-25(23)31(38)32(40)34-3/h4-15,29,31,35-36H,16-20H2,1-3H3,(H,34,40)(H,37,39)/t29-,31?/m1/s1

Standard InChI Key:  CMPSRIGANDKPDV-FDOABKJOSA-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: 567.69

Molecular Weight (Monoisotopic): 567.2846

AlogP: 3.31

#Rotatable Bonds: 11

Polar Surface Area: 115.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.50

CX Basic pKa: 7.77

CX LogP: 3.08

CX LogD: 2.56

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -0.64

References

1. Chana CK, Maisonneuve P, Posternak G, Grinberg NGA, Poirson J, Ona SM, Ceccarelli DF, Mader P, St-Cyr DJ, Pau V, Kurinov I, Tang X, Deng D, Cui W, Su W, Kuai L, Soll R, Tyers M, Röst HL, Batey RA, Taipale M, Gingras AC, Sicheri F..  (2022)  Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4.,  65  (19.0): [PMID:36117290] [10.1021/acs.jmedchem.2c00509]

Source

Source(1):

• Scientific Literature