ID: ALA2288590

Max Phase: Preclinical

Molecular Formula: C27H18Cl4FN5O2S

Molecular Weight: 637.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(NCn2nc(COc3ccc(Cl)cc3)n(/N=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c2=S)cc1Cl

Standard InChI:  InChI=1S/C27H18Cl4FN5O2S/c28-16-1-5-19(6-2-16)38-14-26-35-36(15-33-18-4-9-24(32)23(31)12-18)27(40)37(26)34-13-20-7-10-25(39-20)21-8-3-17(29)11-22(21)30/h1-13,33H,14-15H2/b34-13+

Standard InChI Key:  NDAYTUDTIBZUCN-RPUDKEGQSA-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: 637.35

Molecular Weight (Monoisotopic): 634.9919

AlogP: 8.96

#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: 8.78

CX LogD: 8.78

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: -1.95

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