N3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]-N4-(3-phenylpropyl)-1,2,5-oxadiazole-3,4-diamine

ID: ALA5276441

Chembl Id: CHEMBL5276441

Max Phase: Preclinical

Molecular Formula: C21H29N5O2S

Molecular Weight: 415.56

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(CSCCNc2nonc2NCCCc2ccccc2)o1

Standard InChI:  InChI=1S/C21H29N5O2S/c1-26(2)15-18-10-11-19(27-18)16-29-14-13-23-21-20(24-28-25-21)22-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11H,6,9,12-16H2,1-2H3,(H,22,24)(H,23,25)

Standard InChI Key:  CZAOGQZBUXBQHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276441

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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: 415.56

Molecular Weight (Monoisotopic): 415.2042

AlogP: 4.11

#Rotatable Bonds: 13

Polar Surface Area: 79.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.21

CX Basic pKa: 7.80

CX LogP: 3.33

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -1.40

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature