ID: ALA2376690

Max Phase: Preclinical

Molecular Formula: C23H18N2O

Molecular Weight: 338.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C23H18N2O/c26-22-12-6-3-9-17(22)23(18-13-24-20-10-4-1-7-15(18)20)19-14-25-21-11-5-2-8-16(19)21/h1-14,23-26H

Standard InChI Key:  RMICSEYOBOALHT-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: 338.41

Molecular Weight (Monoisotopic): 338.1419

AlogP: 5.54

#Rotatable Bonds: 3

Polar Surface Area: 51.81

Molecular Species: NEUTRAL

HBA: 1

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.07

CX Basic pKa:

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: 0.08

References

1. Bharate SB, Bharate JB, Khan SI, Tekwani BL, Jacob MR, Mudududdla R, Yadav RR, Singh B, Sharma PR, Maity S, Singh B, Khan IA, Vishwakarma RA..  (2013)  Discovery of 3,3'-diindolylmethanes as potent antileishmanial agents.,  63  [PMID:23517732] [10.1016/j.ejmech.2013.02.024]

2. 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]

3. Jiang Y, Su L, Liao Y, Shen Y, Gao H, Zhang Y, Wang R, Mao Z..  (2022)  Synthesis and antifungal evaluation of phenol-derived bis(indolyl)methanes combined with FLC against Candida albicans.,  58  [PMID:34998904] [10.1016/j.bmcl.2022.128525]

Source

Source(1):

• Scientific Literature