ID: ALA369904

Max Phase: Preclinical

Molecular Formula: C18H17N3O2

Molecular Weight: 307.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c2n(c3ccccc13)CCNC2c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C18H17N3O2/c1-12-15-4-2-3-5-16(15)20-11-10-19-17(18(12)20)13-6-8-14(9-7-13)21(22)23/h2-9,17,19H,10-11H2,1H3

Standard InChI Key:  BTPDIJZLGANASF-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: 307.35

Molecular Weight (Monoisotopic): 307.1321

AlogP: 3.55

#Rotatable Bonds: 2

Polar Surface Area: 60.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.46

CX LogP: 3.84

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -0.72

References

1. Tiwari RK, Singh D, Singh J, Yadav V, Pathak AK, Dabur R, Chhillar AK, Singh R, Sharma GL, Chandra R, Verma AK..  (2006)  Synthesis and antibacterial activity of substituted 1,2,3,4-tetrahydropyrazino [1,2-a] indoles.,  16  (2): [PMID:16246547] [10.1016/j.bmcl.2005.09.066]

Source

Source(1):

• Scientific Literature