ID: ALA1289752

Max Phase: Preclinical

Molecular Formula: C21H18N2

Molecular Weight: 298.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2cc(C3NCCc4c3[nH]c3ccccc43)ccc2c1

Standard InChI:  InChI=1S/C21H18N2/c1-2-6-15-13-16(10-9-14(15)5-1)20-21-18(11-12-22-20)17-7-3-4-8-19(17)23-21/h1-10,13,20,22-23H,11-12H2

Standard InChI Key:  CRRGBBBXYXNTBR-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: 298.39

Molecular Weight (Monoisotopic): 298.1470

AlogP: 4.56

#Rotatable Bonds: 1

Polar Surface Area: 27.82

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.51

CX LogP: 4.36

CX LogD: 3.22

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.53

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