4-[5-(4-Hydrazonomethyl-phenoxy)-pentyloxy]-N,N-diisopropyl-3-methoxy-benzamide; compound with (Z)-but-2-enedioic acid

ID: ALA2104429

Cas Number: 147398-01-4

PubChem CID: 9959759

Max Phase: Unknown

Molecular Formula: C30H41N3O8

Molecular Weight: 455.60

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Moxilubant maleate | CGS 25019C | CGS-25019C | Moxilubant maleate|CGS 25019C|Moxilubant maleate [USAN]|Cgs-25019C|147398-01-4|LTB 019|PDY6PVU0RB|Moxilubant maleate (USAN)|4-((5-(p-Amidinophenoxy)pentyl)oxy)-N,N-diisopropyl-3-methoxybenzamide maleate (1:1)|(Z)-but-2-enedioic acid;4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide|UNII-PDY6PVU0RB|cgs25019c|SCHEMBL1231167|CHEMBL2104429|D05085|Q27286497

Canonical SMILES:  COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCCOc1ccc(C(=N)N)cc1.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C26H37N3O4.C4H4O4/c1-18(2)29(19(3)4)26(30)21-11-14-23(24(17-21)31-5)33-16-8-6-7-15-32-22-12-9-20(10-13-22)25(27)28;5-3(6)1-2-4(7)8/h9-14,17-19H,6-8,15-16H2,1-5H3,(H3,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1-

Standard InChI Key:  BUMMZWFWCNQFPS-BTJKTKAUSA-N

Molfile:  

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M  END

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 455.60

Molecular Weight (Monoisotopic): 455.2784

AlogP: 4.87

#Rotatable Bonds: 13

Polar Surface Area: 97.87

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.83

CX LogP: 4.09

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -0.54

References

1. Cohen N, Bizzarro FT, May WP, Toth K, Lee FK, Heslin PH, Holland GW, Kwoh SC, Franco LS, Simko BA, Yagaloff KA.  (1994)  Benzenepropanoic acids containing chromanone or naphthalenone moieties are potent and orally active leukotriene B4 antagonists,  4  (24): [10.1016/S0960-894X(01)80833-7]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names