ID: ALA4794656

Max Phase: Preclinical

Molecular Formula: C29H36N2O6

Molecular Weight: 508.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H]1[C@@H]2C=C[C@H](/C=C/C=C/C(N)=O)[C@H](/C=C/C=C/C(=O)C3=C(O)[C@H](CCC(=O)O)NC3=O)[C@H]2C[C@H]1C

Standard InChI:  InChI=1S/C29H36N2O6/c1-3-19-17(2)16-22-20(18(12-13-21(19)22)8-4-7-11-25(30)33)9-5-6-10-24(32)27-28(36)23(31-29(27)37)14-15-26(34)35/h4-13,17-23,36H,3,14-16H2,1-2H3,(H2,30,33)(H,31,37)(H,34,35)/b8-4+,9-5+,10-6+,11-7+/t17-,18+,19-,20+,21+,22-,23+/m1/s1

Standard InChI Key:  GSAPWIHNYKLCSK-UJLFHVDHSA-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: 3.54

#Rotatable Bonds: 11

Polar Surface Area: 146.79

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.54

CX Basic pKa:

CX LogP: 2.94

CX LogD: -3.44

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.15

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