ID: ALA4796079

Max Phase: Preclinical

Molecular Formula: C29H36N2O6

Molecular Weight: 508.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(O)[C@H]1[C@@H]2C=C[C@@H]3/C=C/C=C/C(=O)NCC[C@H](O)[C@@H]4NC(=O)C(=C4O)C(=O)/C=C/C=C/[C@@H]3[C@H]2C[C@H]1C

Standard InChI:  InChI=1S/C29H36N2O6/c1-16-15-21-19-8-4-5-9-22(33)26-28(36)27(31-29(26)37)23(34)13-14-30-24(35)10-6-3-7-18(19)11-12-20(21)25(16)17(2)32/h3-12,16-21,23,25,27,32,34,36H,13-15H2,1-2H3,(H,30,35)(H,31,37)/b7-3+,8-4+,9-5+,10-6+/t16-,17?,18+,19+,20-,21-,23+,25+,27+/m1/s1

Standard InChI Key:  IAZHQJYSNRQGDS-CFOPZOFESA-N

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

Properties

Molecular Weight: 508.62

Molecular Weight (Monoisotopic): 508.2573

AlogP: 2.04

#Rotatable Bonds: 1

Polar Surface Area: 135.96

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.36

CX Basic pKa:

CX LogP: 1.03

CX LogD: -2.38

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: 1.60

References

1. Jiao YJ,Liu Y,Wang HX,Zhu DY,Shen YM,Li YY.  (2020)  Expression of the Clifednamide Biosynthetic Pathway in Streptomyces Generates 27,28-seco-Derivatives.,  83  (9.0): [PMID:32915576] [10.1021/acs.jnatprod.0c00900]

Source

Source(1):

• Scientific Literature