ID: ALA2401876

Max Phase: Preclinical

Molecular Formula: C33H31Cl2N5O6

Molecular Weight: 629.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]

Standard InChI:  InChI=1S/C33H31ClN5O6.ClH/c1-42-29-7-4-23-14-28-26-16-31-30(44-21-45-31)15-24(26)8-9-38(28)18-27(23)33(29)43-13-12-36(17-22-2-5-25(34)6-3-22)10-11-37-19-32(35-20-37)39(40)41;/h2-7,14-16,18-20H,8-13,17,21H2,1H3;1H/q+1;/p-1

Standard InChI Key:  HALVHRXAXSOEJW-UHFFFAOYSA-M

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: 629.09

Molecular Weight (Monoisotopic): 628.1957

AlogP: 5.43

#Rotatable Bonds: 11

Polar Surface Area: 105.00

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 7.86

CX LogP: 1.51

CX LogD: 0.92

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: -0.25

References

1. Zhang L, Chang JJ, Zhang SL, Damu GL, Geng RX, Zhou CH..  (2013)  Synthesis and bioactive evaluation of novel hybrids of metronidazole and berberine as new type of antimicrobial agents and their transportation behavior by human serum albumin.,  21  (14): [PMID:23743440] [10.1016/j.bmc.2013.05.007]

Source

Source(1):

• Scientific Literature