Callyazepin

ID: ALA4579110

Chembl Id: CHEMBL4579110

PubChem CID: 155565152

Max Phase: Preclinical

Molecular Formula: C22H40ClNO3

Molecular Weight: 366.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](C)[N@@+]1(C=O)CC[C@H]2CCCCCCCCCC[C@H]2[C@@H](C)C1.[Cl-]

Standard InChI:  InChI=1S/C22H40NO3.ClH/c1-18-16-23(17-24,19(2)22(25)26-3)15-14-20-12-10-8-6-4-5-7-9-11-13-21(18)20;/h17-21H,4-16H2,1-3H3;1H/q+1;/p-1/t18-,19-,20+,21-,23-;/m0./s1

Standard InChI Key:  WKOUDHUKUOPVHB-IFTCTDCCSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 366.57

Molecular Weight (Monoisotopic): 366.3003

AlogP: 4.71

#Rotatable Bonds: 3

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.26

CX LogD: 1.26

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: 0.73

References

1. Kim CK, Woo JK, Lee YJ, Lee HS, Sim CJ, Oh DC, Oh KB, Shin J..  (2016)  Callyazepin and (3R)-Methylazacyclodecane, Nitrogenous Macrocycles from a Callyspongia sp. Sponge.,  79  (4): [PMID:27015002] [10.1021/acs.jnatprod.5b01078]

Source

Source(1):

• Scientific Literature