ID: ALA4458959

Max Phase: Preclinical

Molecular Formula: C16H17N

Molecular Weight: 223.32

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc2c(c1)Nc1cc(C)ccc1CC2

Standard InChI:  InChI=1S/C16H17N/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)17-15(13)9-11/h3-6,9-10,17H,7-8H2,1-2H3

Standard InChI Key:  IDDRJHYQTJUSAD-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: 223.32

Molecular Weight (Monoisotopic): 223.1361

AlogP: 4.15

#Rotatable Bonds: 0

Polar Surface Area: 12.03

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.63

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.71

Np Likeness Score: -0.24

References

1. Miyahisa I, Suzuki H, Mizukami A, Tanaka Y, Ono M, Hixon MS, Matsui J..  (2016)  T-3364366 Targets the Desaturase Domain of Delta-5 Desaturase with Nanomolar Potency and a Multihour Residence Time.,  7  (9): [PMID:27660693] [10.1021/acsmedchemlett.6b00241]

Source

Source(1):

• Scientific Literature