ID: ALA4535681

Max Phase: Preclinical

Molecular Formula: C27H36N8O5

Molecular Weight: 552.64

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCCn1ncc2c(N3CCOCC3)nc(-c3ccc(NC(=O)N4CCOCC4)cc3)nc21)NO

Standard InChI:  InChI=1S/C27H36N8O5/c36-23(32-38)5-3-1-2-4-10-35-26-22(19-28-35)25(33-11-15-39-16-12-33)30-24(31-26)20-6-8-21(9-7-20)29-27(37)34-13-17-40-18-14-34/h6-9,19,38H,1-5,10-18H2,(H,29,37)(H,32,36)

Standard InChI Key:  HGDKQWIIFCCLAK-UHFFFAOYSA-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: 552.64

Molecular Weight (Monoisotopic): 552.2809

AlogP: 2.65

#Rotatable Bonds: 10

Polar Surface Area: 146.97

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 3.71

CX LogP: 2.30

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -1.85

References

1. Chen Y, Yuan X, Zhang W, Tang M, Zheng L, Wang F, Yan W, Yang S, Wei Y, He J, Chen L..  (2019)  Discovery of Novel Dual Histone Deacetylase and Mammalian Target of Rapamycin Target Inhibitors as a Promising Strategy for Cancer Therapy.,  62  (3): [PMID:30629434] [10.1021/acs.jmedchem.8b01825]

Source

Source(1):

• Scientific Literature