(Z)-2-(11-(3-(4-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid

ID: ALA1774500

Chembl Id: CHEMBL1774500

PubChem CID: 54587281

Max Phase: Preclinical

Molecular Formula: C29H32N4O5

Molecular Weight: 516.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(N2CCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O

Standard InChI:  InChI=1S/C29H32N4O5/c1-30-26(18-27(34)31(2)29(30)37)33-14-12-32(13-15-33)11-5-8-23-22-7-4-3-6-21(22)19-38-25-10-9-20(16-24(23)25)17-28(35)36/h3-4,6-10,16,18H,5,11-15,17,19H2,1-2H3,(H,35,36)/b23-8-

Standard InChI Key:  NIKHLOHBEKSSNM-NYAPKIOYSA-N

Alternative Forms

1. Parent:

   

   ALA1774500

   2-[(11Z)-11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic 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: 516.60

Molecular Weight (Monoisotopic): 516.2373

AlogP: 2.25

#Rotatable Bonds: 6

Polar Surface Area: 97.01

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.78

CX Basic pKa: 7.72

CX LogP: 0.33

CX LogD: 0.20

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.54

Np Likeness Score: -0.37

References

1. Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y..  (2011)  Synthesis and structure-activity relationship of tricyclic carboxylic acids as novel anti-histamines.,  19  (9): [PMID:21470866] [10.1016/j.bmc.2011.03.003]

Source

Source(1):

• Scientific Literature