ID: ALA4750141

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@H]4C/C=C\C(=O)NCC[C@H](O)[C@@H]5NC(=O)C(=C5O)C(=O)/C=C/[C@@H]4C[C@@H]3[C@H]2C[C@H]1C

Standard InChI:  InChI=1S/C29H36N2O6/c1-14-12-20-19(25(14)15(2)32)8-7-18-17-4-3-5-24(35)30-11-10-23(34)27-28(36)26(29(37)31-27)22(33)9-6-16(17)13-21(18)20/h3,5-9,14,16-21,23,25,27,34,36H,4,10-13H2,1-2H3,(H,30,35)(H,31,37)/b5-3-,9-6+/t14-,16-,17+,18-,19-,20+,21+,23+,25+,27+/m1/s1

Standard InChI Key:  NFOOLVHNHWLUNO-KSJIDVQUSA-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: 2.17

#Rotatable Bonds: 1

Polar Surface Area: 132.80

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.43

CX Basic pKa:

CX LogP: 1.18

CX LogD: -2.21

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: 1.63

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