ID: ALA4779599

Max Phase: Preclinical

Molecular Formula: C29H34N2O5

Molecular Weight: 490.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)[C@H]1[C@@H]2C=C[C@@H]3/C=C/C=C/C(=O)NCCC[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/C29H34N2O5/c1-17-16-22-20-9-4-5-11-24(33)27-28(35)23(31-29(27)36)10-7-15-30-25(34)12-6-3-8-19(20)13-14-21(22)26(17)18(2)32/h3-6,8-9,11-14,17,19-23,26,35H,7,10,15-16H2,1-2H3,(H,30,34)(H,31,36)/b8-3+,9-4+,11-5+,12-6+/t17-,19+,20+,21-,22-,23+,26+/m1/s1

Standard InChI Key:  XHNYONNWQSUDEF-KYQOJQBCSA-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: 490.60

Molecular Weight (Monoisotopic): 490.2468

AlogP: 3.28

#Rotatable Bonds: 1

Polar Surface Area: 112.57

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.87

CX Basic pKa:

CX LogP: 2.39

CX LogD: -0.84

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: 1.45

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