Names and Identifiers

Canonical SMILES: CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CN(C)C)c(=S)n4/N=C/c4ccccc4O)cn1c23

Standard InChI: InChI=1S/C29H33FN8O3S/c1-18-16-41-27-24-20(13-22(30)25(27)35-11-9-34(4)10-12-35)26(40)21(15-36(18)24)28-32-37(17-33(2)3)29(42)38(28)31-14-19-7-5-6-8-23(19)39/h5-8,13-15,18,39H,9-12,16-17H2,1-4H3/b31-14+

Standard InChI Key: HEQNHOKYELROML-XAZZYMPDSA-N

Molfile:

 
     RDKit          2D

 42 47  0  0  0  0  0  0  0  0999 V2000
   -1.6276    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112   -0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -0.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -1.6370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096   -1.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -0.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    1.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    0.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -0.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -1.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.1197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -2.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.8418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735    2.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  7  6  1  0
  7  8  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  7 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
  3 20  1  0
 20 21  2  0
 22 19  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 30 29  2  0
 31 30  1  0
 32 31  2  0
 33 32  1  0
 34 33  2  0
 29 34  1  0
 30 35  1  0
 25 36  2  0
 16 37  1  0
  1 38  1  0
 24 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
M  END

Alternative Forms

Parent:

ALA5265773
---

Associated Targets(Human)

HL-60 (67320 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

CHO (4503 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

L1210 (27553 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 592.70	Molecular Weight (Monoisotopic): 592.2380	AlogP: 3.35	#Rotatable Bonds: 6
Polar Surface Area: 96.29	Molecular Species: NEUTRAL	HBA: 12	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.75	CX Basic pKa: 6.11	CX LogP: 4.30	CX LogD: 4.26
Aromatic Rings: 4	Heavy Atoms: 42	QED Weighted: 0.27	Np Likeness Score: -0.79

References

1. Ahadi H, Emami S.. (2020) Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies., 187 [PMID:31881454] [10.1016/j.ejmech.2019.111970]

Source

Source(1):

Scientific Literature