ID: ALA4751548

Max Phase: Preclinical

Molecular Formula: C29H36N2O7

Molecular Weight: 524.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)[C@H]1[C@@H]2C=C[C@@H]3[C@@H](C/C=C\C(N)=O)[C@H](/C=C/C(=O)C4=C(O)[C@H](CCC(=O)O)NC4=O)C[C@@H]3[C@H]2C[C@H]1C

Standard InChI:  InChI=1S/C29H36N2O7/c1-14-12-20-19(26(14)15(2)32)8-7-18-17(4-3-5-24(30)34)16(13-21(18)20)6-10-23(33)27-28(37)22(31-29(27)38)9-11-25(35)36/h3,5-8,10,14,16-22,26,37H,4,9,11-13H2,1-2H3,(H2,30,34)(H,31,38)(H,35,36)/b5-3-,10-6+/t14-,16-,17+,18-,19-,20+,21+,22+,26+/m1/s1

Standard InChI Key:  WCAHSUVVSSTENQ-XNKQKVPSSA-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: 524.61

Molecular Weight (Monoisotopic): 524.2523

AlogP: 2.63

#Rotatable Bonds: 10

Polar Surface Area: 163.86

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.59

CX Basic pKa:

CX LogP: 1.71

CX LogD: -4.65

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: 1.40

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