ID: ALA2261796

Max Phase: Preclinical

Molecular Formula: C46H44N2O6

Molecular Weight: 720.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1C2=C(C(=O)CCC2)C(c2cccc(C3C4=C(CCCC4=O)N(c4ccccc4OC)C4=C3C(=O)CCC4)c2)C2=C1CCCC2=O

Standard InChI:  InChI=1S/C46H44N2O6/c1-53-39-24-5-3-14-29(39)47-31-16-8-20-35(49)43(31)41(44-32(47)17-9-21-36(44)50)27-12-7-13-28(26-27)42-45-33(18-10-22-37(45)51)48(30-15-4-6-25-40(30)54-2)34-19-11-23-38(52)46(34)42/h3-7,12-15,24-26,41-42H,8-11,16-23H2,1-2H3

Standard InChI Key:  BSCJLLOSUVJYFT-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: 720.87

Molecular Weight (Monoisotopic): 720.3199

AlogP: 8.94

#Rotatable Bonds: 6

Polar Surface Area: 93.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.07

CX LogD: 7.07

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.25

Np Likeness Score: -0.30

References

1. Kaya M, Yldrr Y, Celik GY.  (2011)  Synthesis and antimicrobial activities of novel bisacridine-1,8-dione derivatives,  20  (3): [10.1007/s00044-010-9321-6]

Source

Source(1):

• Scientific Literature