13-[3-(diethylamino)propyl]-10,13,16-triazahexacyclo[14.6.1.0^{2,10}.0^{4,9}.0^{11,15}.0^{19,23}]tricosa-1(22),4,6,8,11(15),17,19(23),20-octaene-12,14-dione

ID: ALA515724

Chembl Id: CHEMBL515724

PubChem CID: 25178121

Max Phase: Preclinical

Molecular Formula: C27H28N4O2

Molecular Weight: 440.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)C1Cc3ccccc3N21

Standard InChI:  InChI=1S/C27H28N4O2/c1-3-28(4-2)14-8-15-30-26(32)24-25(27(30)33)31-21-12-6-5-9-19(21)17-22(31)20-11-7-10-18-13-16-29(24)23(18)20/h5-7,9-13,16,22H,3-4,8,14-15,17H2,1-2H3

Standard InChI Key:  AOZADKZIGWYTEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA515724

   13-[3-(Diethylamino)propyl]-10,13,16-triazahexacyclo[14.6.1.02,10.04,9.011,15.019,23]tricosa-1(22),4,6,8,11(15),17,19(23),20-octaene-12,14-dione

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

Calculated Properties

Molecular Weight: 440.55

Molecular Weight (Monoisotopic): 440.2212

AlogP: 4.03

#Rotatable Bonds: 6

Polar Surface Area: 48.79

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.84

CX LogP: 3.55

CX LogD: 1.14

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -0.76

References

1. Danilenko VN, Simonov AY, Lakatosh SA, Kubbutat MH, Totzke F, Schächtele C, Elizarov SM, Bekker OB, Printsevskaya SS, Luzikov YN, Reznikova MI, Shtil AA, Preobrazhenskaya MN..  (2008)  Search for inhibitors of bacterial and human protein kinases among derivatives of diazepines[1,4] annelated with maleimide and indole cycles.,  51  (24): [PMID:19053831] [10.1021/jm800758s]

Source

Source(1):

• Scientific Literature