ID: ALA554936

Max Phase: Preclinical

Molecular Formula: C32H27BrN2O5

Molecular Weight: 599.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCNC(=O)/C=C/C=C2\OC(/C=C/c3ccccc3)=Nc3c2oc2ccc(Br)cc32)cc1OC

Standard InChI:  InChI=1S/C32H27BrN2O5/c1-37-26-14-11-22(19-28(26)38-2)17-18-34-29(36)10-6-9-27-32-31(24-20-23(33)13-15-25(24)40-32)35-30(39-27)16-12-21-7-4-3-5-8-21/h3-16,19-20H,17-18H2,1-2H3,(H,34,36)/b10-6+,16-12+,27-9-

Standard InChI Key:  JVLJGMBAROHLBJ-IBGPTHEASA-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: 599.48

Molecular Weight (Monoisotopic): 598.1103

AlogP: 7.24

#Rotatable Bonds: 9

Polar Surface Area: 82.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.17

CX LogP: 6.53

CX LogD: 6.53

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.08

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