ID: ALA2205171

Max Phase: Preclinical

Molecular Formula: C22H21N3O5

Molecular Weight: 407.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(C(N)=O)n2)ccc1O

Standard InChI:  InChI=1S/C22H21N3O5/c1-29-20-11-14(5-9-18(20)26)3-7-16-13-17(25(24-16)22(23)28)8-4-15-6-10-19(27)21(12-15)30-2/h3-13,26-27H,1-2H3,(H2,23,28)/b7-3+,8-4+

Standard InChI Key:  HVTSVGLLJGNWME-FCXRPNKRSA-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: 407.43

Molecular Weight (Monoisotopic): 407.1481

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 119.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.14

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: 0.01

References

1. Sahu PK, Sahu PK, Gupta SK, Thavaselvam D, Agarwal DD..  (2012)  Synthesis and evaluation of antimicrobial activity of 4H-pyrimido[2,1-b]benzothiazole, pyrazole and benzylidene derivatives of curcumin.,  54  [PMID:22683240] [10.1016/j.ejmech.2012.05.020]

2. Sahu PK, Sahu PK, Sahu PL, Agarwal DD..  (2016)  Structure activity relationship, cytotoxicity and evaluation of antioxidant activity of curcumin derivatives.,  26  (4): [PMID:26810315] [10.1016/j.bmcl.2015.12.013]

Source

Source(1):

• Scientific Literature