ID: ALA4437811

Max Phase: Preclinical

Molecular Formula: C29H41N9O4

Molecular Weight: 579.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN1CCN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C29H41N9O4/c1-2-35-13-15-37(16-14-35)29(40)31-23-10-8-22(9-11-23)26-32-27(36-17-19-42-20-18-36)24-21-30-38(28(24)33-26)12-6-4-3-5-7-25(39)34-41/h8-11,21,41H,2-7,12-20H2,1H3,(H,31,40)(H,34,39)

Standard InChI Key:  ICRXRYHIZSEOTH-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: 579.71

Molecular Weight (Monoisotopic): 579.3282

AlogP: 2.96

#Rotatable Bonds: 11

Polar Surface Area: 140.98

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: 7.25

CX LogP: 2.64

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -1.97

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