ID: ALA201161

Max Phase: Preclinical

Molecular Formula: C23H15Br2NO6

Molecular Weight: 561.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)c2ccc3c(-c4cc(Br)c(OCC(=O)O)c(Br)c4)nocc2-3)cc1

Standard InChI:  InChI=1S/C23H15Br2NO6/c1-30-14-4-2-12(3-5-14)22(29)16-7-6-15-17(16)10-32-26-21(15)13-8-18(24)23(19(25)9-13)31-11-20(27)28/h2-10H,11H2,1H3,(H,27,28)

Standard InChI Key:  UVGZBVCWDUAYDU-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: 561.18

Molecular Weight (Monoisotopic): 558.9266

AlogP: 5.67

#Rotatable Bonds: 7

Polar Surface Area: 98.86

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.82

CX Basic pKa:

CX LogP: 5.52

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.36

References

1. Cho SY, Baek JY, Han SS, Kang SK, Ha JD, Ahn JH, Lee JD, Kim KR, Cheon HG, Rhee SD, Yang SD, Yon GH, Pak CS, Choi JK..  (2006)  PTP-1B inhibitors: cyclopenta[d][1,2]-oxazine derivatives.,  16  (3): [PMID:16289879] [10.1016/j.bmcl.2005.10.062]

Source

Source(1):

• Scientific Literature