ID: ALA2071634

Max Phase: Preclinical

Molecular Formula: C16H19NO2

Molecular Weight: 257.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1c(OC(=O)N(C)C)ccc2ccccc12

Standard InChI:  InChI=1S/C16H19NO2/c1-4-7-14-13-9-6-5-8-12(13)10-11-15(14)19-16(18)17(2)3/h5-6,8-11H,4,7H2,1-3H3

Standard InChI Key:  JGMZQPWIRIRGRM-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: 257.33

Molecular Weight (Monoisotopic): 257.1416

AlogP: 3.85

#Rotatable Bonds: 3

Polar Surface Area: 29.54

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -0.42

References

1. Shreder KR, Lin EC, Wu J, Cajica J, Amantea CM, Hu Y, Okerberg E, Brown HE, Pham LM, Chung de M, Fraser AS, McGee E, Rosenblum JS, Kozarich JW..  (2012)  Synthesis and structure-activity relationship of (1-halo-2-naphthyl) carbamate-based inhibitors of KIAA1363 (NCEH1/AADACL1).,  22  (17): [PMID:22877630] [10.1016/j.bmcl.2012.05.102]

Source

Source(1):

• Scientific Literature