ID: ALA4796520

Max Phase: Preclinical

Molecular Formula: C28H36N4O3

Molecular Weight: 476.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C28H36N4O3/c1-5-6-19-11-17-12-20(32-23-14-28(3,4)15-24(34)25(23)16(2)31-32)13-22(26(17)27(35)30-19)29-18-7-9-21(33)10-8-18/h11-13,18,21,29,33H,5-10,14-15H2,1-4H3,(H,30,35)/t18-,21-

Standard InChI Key:  QRUAXSIQUFUVJC-XGAFWQRZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 476.62

Molecular Weight (Monoisotopic): 476.2787

AlogP: 4.85

#Rotatable Bonds: 5

Polar Surface Area: 100.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.52

CX Basic pKa: 2.74

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -0.69

References

1. Mishra SJ,Liu W,Beebe K,Banerjee M,Kent CN,Munthali V,Koren J,Taylor JA,Neckers LM,Holzbeierlein J,Blagg BSJ.  (2021)  The Development of Hsp90β-Selective Inhibitors to Overcome Detriments Associated with pan-Hsp90 Inhibition.,  64  (3.0): [PMID:33428418] [10.1021/acs.jmedchem.0c01700]

Source

Source(1):

• Scientific Literature