ethyl 5-[(E)-[[3-[[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]sulfonylamino]methyl]phenyl]-(3-pyridyl)methylene]amino]oxypentanoate

ID: ALA5270846

Max Phase: Preclinical

Molecular Formula: C35H37N5O5S

Molecular Weight: 639.78

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CNS(=O)(=O)c2ccc(Cn3c(C)nc4ccccc43)cc2)c1

Standard InChI:  InChI=1S/C35H37N5O5S/c1-3-44-34(41)15-6-7-21-45-39-35(30-12-9-20-36-24-30)29-11-8-10-28(22-29)23-37-46(42,43)31-18-16-27(17-19-31)25-40-26(2)38-32-13-4-5-14-33(32)40/h4-5,8-14,16-20,22,24,37H,3,6-7,15,21,23,25H2,1-2H3/b39-35+

Standard InChI Key:  RDUJSUBECFEVDI-IGIMMJHKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5270846

   ---

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

Calculated Properties

Molecular Weight: 639.78

Molecular Weight (Monoisotopic): 639.2515

AlogP: 5.77

#Rotatable Bonds: 15

Polar Surface Area: 124.77

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.31

CX Basic pKa: 5.87

CX LogP: 5.46

CX LogD: 5.45

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.07

Np Likeness Score: -1.26

References

1. Li X, Li X, Liu F, Li S, Shi D..  (2021)  Rational Multitargeted Drug Design Strategy from the Perspective of a Medicinal Chemist.,  64  (15.0): [PMID:34313432] [10.1021/acs.jmedchem.1c00683]

Source

Source(1):

• Scientific Literature