ID: ALA2435085

Max Phase: Preclinical

Molecular Formula: C25H23N3

Molecular Weight: 365.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C25H23N3/c1-28(2)18-13-11-17(12-14-18)25(21-15-26-23-9-5-3-7-19(21)23)22-16-27-24-10-6-4-8-20(22)24/h3-16,25-27H,1-2H3

Standard InChI Key:  SBVLLLPWPNPNFR-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: 365.48

Molecular Weight (Monoisotopic): 365.1892

AlogP: 5.90

#Rotatable Bonds: 4

Polar Surface Area: 34.82

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.78

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -0.40

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]

2. Mandal SM, Pegu R, Porto WF, Franco OL, Pratihar S..  (2017)  Novel boronic acid derivatives of bis(indolyl) methane as anti-MRSA agents.,  27  (10): [PMID:28377058] [10.1016/j.bmcl.2017.03.070]

Source

Source(1):

• Scientific Literature