ID: ALA562707

Max Phase: Preclinical

Molecular Formula: C31H26BrClNO5P

Molecular Weight: 638.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(OCC)/C(=C/C=C1\OC(/C=C/c2ccccc2)=Nc2c1oc1ccc(Br)cc21)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C31H26BrClNO5P/c1-3-36-40(35,37-4-2)28(22-11-14-24(33)15-12-22)18-17-27-31-30(25-20-23(32)13-16-26(25)39-31)34-29(38-27)19-10-21-8-6-5-7-9-21/h5-20H,3-4H2,1-2H3/b19-10+,27-17-,28-18+

Standard InChI Key:  JPWNDIHULTZORD-DLUUVVOKSA-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: 638.88

Molecular Weight (Monoisotopic): 637.0420

AlogP: 10.27

#Rotatable Bonds: 9

Polar Surface Area: 70.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.14

CX LogP: 8.16

CX LogD: 8.16

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -0.24

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