ID: ALA2229243

Max Phase: Preclinical

Molecular Formula: C24H30N2O3

Molecular Weight: 394.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CC(C)O3)C(C)(C)C)c1

Standard InChI:  InChI=1S/C24H30N2O3/c1-14-10-15(2)12-18(11-14)23(28)26(24(5,6)7)25-22(27)19-8-9-21-20(17(19)4)13-16(3)29-21/h8-12,16H,13H2,1-7H3,(H,25,27)

Standard InChI Key:  KXTYESJGIYSHKI-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: 394.52

Molecular Weight (Monoisotopic): 394.2256

AlogP: 4.52

#Rotatable Bonds: 2

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.35

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.20

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.76

Np Likeness Score: -0.25

References

1. Huang Z, Cui Q, Xiong L, Wang Z, Wang K, Zhao Q, Bi F, Wang Q..  (2009)  Synthesis and insecticidal activities and SAR studies of novel benzoheterocyclic diacylhydrazine derivatives.,  57  (6): [PMID:19222202] [10.1021/jf8036193]

Source

Source(1):

• Scientific Literature