10-(cyclohexylamino)-12-[(2-hydroxyethyl)amino]-15-oxa-14-azatetracyclohexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

ID: ALA1774936

Chembl Id: CHEMBL1774936

Max Phase: Preclinical

Molecular Formula: C22H25N3O3

Molecular Weight: 379.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2-c2onc3c2C1C(NC1CCCCC1)C=C3NCCO

Standard InChI:  InChI=1S/C22H25N3O3/c26-11-10-23-17-12-16(24-13-6-2-1-3-7-13)18-19-20(17)25-28-22(19)15-9-5-4-8-14(15)21(18)27/h4-5,8-9,12-13,16,18,23-24,26H,1-3,6-7,10-11H2

Standard InChI Key:  WZYDCGZTCKJLKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1774936

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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: 379.46

Molecular Weight (Monoisotopic): 379.1896

AlogP: 2.85

#Rotatable Bonds: 5

Polar Surface Area: 87.39

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.43

CX Basic pKa: 8.63

CX LogP: 1.59

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: -0.10

References

1. Nuth M, Huang L, Saw YL, Schormann N, Chattopadhyay D, Ricciardi RP..  (2011)  Identification of inhibitors that block vaccinia virus infection by targeting the DNA synthesis processivity factor D4.,  54  (9): [PMID:21438571] [10.1021/jm101554k]

Source

Source(1):

• Scientific Literature