ID: ALA2285703

Max Phase: Preclinical

Molecular Formula: C28H20Cl4FN5O2S

Molecular Weight: 651.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(OCc2nn(CNc3ccc(F)c(Cl)c3)c(=S)n2/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Cl

Standard InChI:  InChI=1S/C28H20Cl4FN5O2S/c1-16-10-19(4-7-22(16)30)39-14-27-36-37(15-34-18-3-8-25(33)24(32)12-18)28(41)38(27)35-13-20-5-9-26(40-20)21-6-2-17(29)11-23(21)31/h2-13,34H,14-15H2,1H3/b35-13+

Standard InChI Key:  FYXCFJRWBWWNPX-JAVXJAORSA-N

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

Properties

Molecular Weight: 651.38

Molecular Weight (Monoisotopic): 649.0076

AlogP: 9.27

#Rotatable Bonds: 9

Polar Surface Area: 69.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.15

CX LogP: 9.29

CX LogD: 9.29

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -2.03

References

1. Holla BS, Rao BS, Shridhara K, Akberali PM..  (2000)  Studies on arylfuran derivatives. Part XI. Synthesis, characterisation and biological studies on some Mannich bases carrying 2,4-dichlorophenylfurfural moiety.,  55  (5): [PMID:10983278] [10.1016/s0014-827x(00)00033-1]

Source

Source(1):

• Scientific Literature