ID: ALA564567

Max Phase: Preclinical

Molecular Formula: C26H21BrN2O4

Molecular Weight: 505.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/C=C1\OC(/C=C/c2ccccc2)=Nc2c1oc1ccc(Br)cc21)N1CCOCC1

Standard InChI:  InChI=1S/C26H21BrN2O4/c27-19-10-11-21-20(17-19)25-26(33-21)22(7-4-8-24(30)29-13-15-31-16-14-29)32-23(28-25)12-9-18-5-2-1-3-6-18/h1-12,17H,13-16H2/b8-4+,12-9+,22-7-

Standard InChI Key:  ZNARBCKKMLTUTK-TZTJEYNCSA-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: 505.37

Molecular Weight (Monoisotopic): 504.0685

AlogP: 5.72

#Rotatable Bonds: 4

Polar Surface Area: 64.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.17

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.37

References

1. Tabuchi Y, Ando Y, Kanemura H, Kawasaki I, Ohishi T, Koida M, Fukuyama R, Nakamuta H, Ohta S, Nishide K, Ohishi Y..  (2009)  Preparation of novel (Z)-4-ylidenebenzo[b]furo[3,2-d][1,3]oxazines and their biological activity.,  17  (11): [PMID:19406645] [10.1016/j.bmc.2009.04.017]

Source

Source(1):

• Scientific Literature