ID: ALA2270106

Max Phase: Preclinical

Molecular Formula: C19H24ClFN2O3

Molecular Weight: 382.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)N1CC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C(=O)C1

Standard InChI:  InChI=1S/C19H24ClFN2O3/c1-19(2,3)22-10-17(24)23(18(25)11-22)15-9-16(13(20)8-14(15)21)26-12-6-4-5-7-12/h8-9,12H,4-7,10-11H2,1-3H3

Standard InChI Key:  CMMYIDIBVPWQQL-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: 382.86

Molecular Weight (Monoisotopic): 382.1459

AlogP: 3.77

#Rotatable Bonds: 3

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.03

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -0.69

References

1. Li B, Xiang D, Hsu CT, Liu ZL, Wu C, Yang HZ..  (2005)  A facile synthesis of novel herbicidal 1-phenyl-piperazine-2,6-diones.,  10  (9): [PMID:18007377] [10.3390/10091119]

Source

Source(1):

• Scientific Literature