ID: ALA1289859

Max Phase: Preclinical

Molecular Formula: C18H16N2O

Molecular Weight: 276.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2[nH]c3c(c2c1)CCN=C3c1ccccc1

Standard InChI:  InChI=1S/C18H16N2O/c1-21-13-7-8-16-15(11-13)14-9-10-19-17(18(14)20-16)12-5-3-2-4-6-12/h2-8,11,20H,9-10H2,1H3

Standard InChI Key:  QSEXKDCOIRWKGQ-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: 276.34

Molecular Weight (Monoisotopic): 276.1263

AlogP: 3.57

#Rotatable Bonds: 2

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.84

CX LogP: 3.57

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: 0.28

References

1. Lee YJ, Han YR, Park W, Nam SH, Oh KB, Lee HS..  (2010)  Synthetic analogs of indole-containing natural products as inhibitors of sortase A and isocitrate lyase.,  20  (23): [PMID:21035332] [10.1016/j.bmcl.2010.10.029]

Source

Source(1):

• Scientific Literature