N-[3-(diethylamino)propyl]-8-oxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12-carboxamide

ID: ALA5218486

Cas Number: 1160852-22-1

PubChem CID: 44128205

Product Number: S646167, Order Now?

Max Phase: Preclinical

Molecular Formula: C24H25N3O2

Molecular Weight: 387.48

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O

Standard InChI:  InChI=1S/C24H25N3O2/c1-3-27(4-2)14-8-13-25-24(29)20-15-26-22-21-17(11-7-12-18(20)21)16-9-5-6-10-19(16)23(22)28/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H,25,29)

Standard InChI Key:  DZUCZYXRADUTMW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.5737   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7168    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -1.0319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0022    1.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4270    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    0.2057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 14  1  0
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 25 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5218486

   S130

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: 387.48

Molecular Weight (Monoisotopic): 387.1947

AlogP: 3.91

#Rotatable Bonds: 7

Polar Surface Area: 62.30

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.84

CX LogP: 3.13

CX LogD: 0.73

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -0.67

References

1. Yang G, Li Y, Zhao Y, Ouyang L, Chen Y, Liu B, Liu J..  (2021)  Targeting Atg4B for cancer therapy: Chemical mediators.,  209  [PMID:33077263] [10.1016/j.ejmech.2020.112917]

Source

Source(1):

• Scientific Literature