2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyleneamino]guanidine

ID: ALA4745130

Chembl Id: CHEMBL4745130

PubChem CID: 9586451

Max Phase: Preclinical

Molecular Formula: C15H14Cl2N4O

Molecular Weight: 337.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(N)=N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C15H14Cl2N4O/c16-13-6-3-11(7-14(13)17)9-22-12-4-1-10(2-5-12)8-20-21-15(18)19/h1-8H,9H2,(H4,18,19,21)/b20-8+

Standard InChI Key:  RFUDSPIIZKGMIK-DNTJNYDQSA-N

Alternative Forms

1. Parent:

   

   ALA4745130

   2-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]guanidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 337.21

Molecular Weight (Monoisotopic): 336.0545

AlogP: 3.18

#Rotatable Bonds: 5

Polar Surface Area: 85.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.15

CX LogP: 3.28

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -1.16

References

1. Baugh SDP,Chaly A,Weaver DG,Pelletier JC,Thanna S,Freeman KB,Reitz AB,Scott RW.  (2021)  Highly potent, broadly active antifungal agents for the treatment of invasive fungal infections.,  33  [PMID:33316410] [10.1016/j.bmcl.2020.127727]

Source

Source(1):

• Scientific Literature