ID: ALA2435087

Max Phase: Preclinical

Molecular Formula: C22H24N2O5

Molecular Weight: 396.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C22H24N2O5/c25-11-18(26)20(27)22(29)21(28)19(14-9-23-16-7-3-1-5-12(14)16)15-10-24-17-8-4-2-6-13(15)17/h1-10,18-29H,11H2/t18-,20+,21+,22+/m1/s1

Standard InChI Key:  OSVCNVZQCLNAHL-GBAJDQEWSA-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: 396.44

Molecular Weight (Monoisotopic): 396.1685

AlogP: 1.22

#Rotatable Bonds: 7

Polar Surface Area: 132.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.64

CX Basic pKa:

CX LogP: 0.67

CX LogD: 0.67

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.25

Np Likeness Score: 0.55

References

1. Roy S, Gajbhiye R, Mandal M, Pal C, Meyyapan A, Mukherjee J, Jaisankar P.  (2013)  Synthesis and antibacterial evaluation of 3,3-diindolylmethane derivatives,  [10.1007/s00044-013-0737-7]

Source

Source(1):

• Scientific Literature