4-[8-{[4-(4-Phenylbutoxy)benzoyl]amino}-2-(1H-tetraazol-5-yl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl]butanoic acid

ID: ALA3401689

Chembl Id: CHEMBL3401689

PubChem CID: 11398820

Max Phase: Preclinical

Molecular Formula: C30H32N6O5

Molecular Weight: 556.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCN1CC(c2nnn[nH]2)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21

Standard InChI:  InChI=1S/C30H32N6O5/c37-27(38)13-7-18-36-20-26(29-32-34-35-33-29)41-28-24(11-6-12-25(28)36)31-30(39)22-14-16-23(17-15-22)40-19-5-4-10-21-8-2-1-3-9-21/h1-3,6,8-9,11-12,14-17,26H,4-5,7,10,13,18-20H2,(H,31,39)(H,37,38)(H,32,33,34,35)

Standard InChI Key:  ODBOCKWNRNDVQH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3401689

   4-[8-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic 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: 556.62

Molecular Weight (Monoisotopic): 556.2434

AlogP: 4.66

#Rotatable Bonds: 13

Polar Surface Area: 142.56

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.45

CX Basic pKa: 0.99

CX LogP: 4.86

CX LogD: -0.03

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.85

References

1. Itadani S, Takahashi S, Ima M, Sekiguchi T, Aratani Y, Egashira H, Matsumura N, Inoue A, Yonetomi Y, Fujita M, Nakayama Y, Takeuchi J..  (2015)  Discovery of a potent, orally available dual CysLT₁ and CysLT₂ antagonist with dicarboxylic acid.,  23  (9): [PMID:25800431] [10.1016/j.bmc.2015.03.011]

Source

Source(1):

• Scientific Literature