ID: ALA4464599

Max Phase: Preclinical

Molecular Formula: C24H29ClN2O5

Molecular Weight: 460.96

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(cc1OCC(O)CN1CCN(c3ccccc3Cl)CC1)C(=O)C(C)OC2

Standard InChI:  InChI=1S/C24H29ClN2O5/c1-16-24(29)19-12-23(22(30-2)11-17(19)14-31-16)32-15-18(28)13-26-7-9-27(10-8-26)21-6-4-3-5-20(21)25/h3-6,11-12,16,18,28H,7-10,13-15H2,1-2H3

Standard InChI Key:  DTNSJNMCTZZNOP-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: 460.96

Molecular Weight (Monoisotopic): 460.1765

AlogP: 3.01

#Rotatable Bonds: 7

Polar Surface Area: 71.47

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.94

CX LogP: 3.09

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: -0.71

References

1. Xie S, Li X, Yu H, Zhang P, Wang J, Wang C, Xu S, Wu Z, Liu J, Zhu Z, Xu J..  (2019)  Design, synthesis and biological evaluation of isochroman-4-one hybrids bearing piperazine moiety as antihypertensive agent candidates.,  27  (13): [PMID:31078380] [10.1016/j.bmc.2019.05.004]

Source

Source(1):

• Scientific Literature