4-(9-diethylamino-5-oxo-5H-benzo[a]phenoxazin-2-yloxy)-butyric acid

ID: ALA260520

Chembl Id: CHEMBL260520

PubChem CID: 44452308

Max Phase: Preclinical

Molecular Formula: C24H24N2O5

Molecular Weight: 420.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2nc3c4cc(OCCCC(=O)O)ccc4c(=O)cc-3oc2c1

Standard InChI:  InChI=1S/C24H24N2O5/c1-3-26(4-2)15-7-10-19-21(12-15)31-22-14-20(27)17-9-8-16(13-18(17)24(22)25-19)30-11-5-6-23(28)29/h7-10,12-14H,3-6,11H2,1-2H3,(H,28,29)

Standard InChI Key:  JQFPIXQCNKMBQH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA260520

   4-[9-(Diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxybutanoic acid

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

Calculated Properties

Molecular Weight: 420.47

Molecular Weight (Monoisotopic): 420.1685

AlogP: 4.54

#Rotatable Bonds: 8

Polar Surface Area: 92.87

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.45

CX Basic pKa: 4.09

CX LogP: 2.91

CX LogD: 0.35

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.25

Np Likeness Score: -0.50

References

1. Black SL, Stanley WA, Filipp FV, Bhairo M, Verma A, Wichmann O, Sattler M, Wilmanns M, Schultz C..  (2008)  Probing lipid- and drug-binding domains with fluorescent dyes.,  16  (3): [PMID:18024138] [10.1016/j.bmc.2007.10.080]

Source

Source(1):

• Scientific Literature