ID: ALA5276489

Max Phase: Preclinical

Molecular Formula: C30H34ClF3N4O4

Molecular Weight: 493.05

Representations

Canonical SMILES:  O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCCC1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H33ClN4O2.C2HF3O2/c29-22-13-11-20(12-14-22)18-26-24-9-3-4-10-25(24)28(35)33(31-26)19-23-8-5-16-32(23)17-15-30-27(34)21-6-1-2-7-21;3-2(4,5)1(6)7/h3-4,9-14,21,23H,1-2,5-8,15-19H2,(H,30,34);(H,6,7)/t23-;/m1./s1

Standard InChI Key:  BQIQXEUZWUATST-GNAFDRTKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 493.05

Molecular Weight (Monoisotopic): 492.2292

AlogP: 4.41

#Rotatable Bonds: 8

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.24

CX LogP: 4.67

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -1.43

References

1. Procopiou PA, Ford AJ, Gore PM, Looker BE, Hodgson ST, Holmes DS, Vile S, Clark KL, Saunders KA, Slack RJ, Rowedder JE, Watts CJ..  (2017)  Design of Phthalazinone Amide Histamine H₁ Receptor Antagonists for Use in Rhinitis.,  8  (5): [PMID:28523114] [10.1021/acsmedchemlett.7b00112]

Source

Source(1):

• Scientific Literature