Carpatamide D

ID: ALA4211192

Chembl Id: CHEMBL4211192

PubChem CID: 139589681

Max Phase: Preclinical

Molecular Formula: C20H27NO6

Molecular Weight: 377.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C/C=C/C=C/C(=O)N(CCO)c1cc(CCC(=O)O)c(O)cc1O

Standard InChI:  InChI=1S/C20H27NO6/c1-14(2)6-4-3-5-7-19(25)21(10-11-22)16-12-15(8-9-20(26)27)17(23)13-18(16)24/h3-5,7,12-14,22-24H,6,8-11H2,1-2H3,(H,26,27)/b4-3+,7-5+

Standard InChI Key:  YZXFOWJHEPOBBN-BDWKERMESA-N

Alternative Forms

1. Parent:

   

   ALA4211192

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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: 377.44

Molecular Weight (Monoisotopic): 377.1838

AlogP: 2.60

#Rotatable Bonds: 10

Polar Surface Area: 118.30

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.70

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: -0.63

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: 0.75

References

1. Fu P, La S, MacMillan JB..  (2017)  Daryamide Analogues from a Marine-Derived Streptomyces species.,  80  (4): [PMID:28225277] [10.1021/acs.jnatprod.7b00011]

Source

Source(1):

• Scientific Literature