ID: ALA1774490

Max Phase: Preclinical

Molecular Formula: C27H31N5O5

Molecular Weight: 505.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(N2CCN(CCCN3c4ccccc4COc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O

Standard InChI:  InChI=1S/C27H31N5O5/c1-28-24(17-25(33)29(2)27(28)36)31-14-12-30(13-15-31)10-5-11-32-21-7-4-3-6-20(21)18-37-23-9-8-19(26(34)35)16-22(23)32/h3-4,6-9,16-17H,5,10-15,18H2,1-2H3,(H,34,35)

Standard InChI Key:  FEHNLVPCVHLEHQ-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: 505.58

Molecular Weight (Monoisotopic): 505.2325

AlogP: 2.02

#Rotatable Bonds: 6

Polar Surface Area: 100.25

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.93

CX Basic pKa: 7.31

CX LogP: 0.33

CX LogD: 0.05

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.54

Np Likeness Score: -0.91

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