ID: ALA254933

Max Phase: Preclinical

Molecular Formula: C23H27ClN2O3

Molecular Weight: 414.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2Cl)CCCO3)C(C)(C)C)c1

Standard InChI:  InChI=1S/C23H27ClN2O3/c1-14-11-15(2)13-16(12-14)22(28)26(23(3,4)5)25-21(27)18-8-9-19-17(20(18)24)7-6-10-29-19/h8-9,11-13H,6-7,10H2,1-5H3,(H,25,27)

Standard InChI Key:  CQEFYAPZQMOYFR-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: 414.93

Molecular Weight (Monoisotopic): 414.1710

AlogP: 4.87

#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: 8.74

CX Basic pKa:

CX LogP: 5.32

CX LogD: 5.31

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -0.67

References

1. Mao CH, Wang KL, Wang ZW, Ou XM, Huang RQ, Bi FC, Wang QM..  (2008)  Synthesis and insecticidal evaluation of novel N'-tert-butyl-N'-substitutedbenzoyl-N-5-chloro-6-chromanecarbohydrazide derivatives.,  16  (1): [PMID:17897833] [10.1016/j.bmc.2007.09.018]

2. 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