ID: ALA3771200

Max Phase: Preclinical

Molecular Formula: C30H31N3O5

Molecular Weight: 513.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(-c2cccc(NC(=O)Nc3cc4ccc(OC5CCN(C)CC5)c(C)c4oc3=O)c2)c1

Standard InChI:  InChI=1S/C30H31N3O5/c1-19-27(37-24-12-14-33(2)15-13-24)11-10-22-18-26(29(34)38-28(19)22)32-30(35)31-23-8-4-6-20(16-23)21-7-5-9-25(17-21)36-3/h4-11,16-18,24H,12-15H2,1-3H3,(H2,31,32,35)

Standard InChI Key:  FIQOIHVQOBHRSE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 513.59

Molecular Weight (Monoisotopic): 513.2264

AlogP: 5.89

#Rotatable Bonds: 6

Polar Surface Area: 93.04

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.82

CX Basic pKa: 8.54

CX LogP: 4.50

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.70

References

1. Hall JA, Seedarala S, Zhao H, Garg G, Ghosh S, Blagg BS..  (2016)  Novobiocin Analogues That Inhibit the MAPK Pathway.,  59  (3): [PMID:26745854] [10.1021/acs.jmedchem.5b01354]

2. Amatya E, Blagg BSJ..  (2023)  Recent advances toward the development of Hsp90 C-terminal inhibitors.,  80  [PMID:36549397] [10.1016/j.bmcl.2022.129111]

Source

Source(1):

• Scientific Literature