ID: ALA4744807

Max Phase: Preclinical

Molecular Formula: C29H34N2O7

Molecular Weight: 522.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)[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/C29H34N2O7/c1-16-15-21-19(18(7-3-6-10-24(30)34)11-12-20(21)26(16)17(2)32)8-4-5-9-23(33)27-28(37)22(31-29(27)38)13-14-25(35)36/h3-12,16,18-22,26,37H,13-15H2,1-2H3,(H2,30,34)(H,31,38)(H,35,36)/b7-3+,8-4+,9-5+,10-6+/t16-,18+,19+,20-,21-,22+,26+/m1/s1

Standard InChI Key:  CCJDPPXRXQHTHK-MYBXWQNKSA-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: 522.60

Molecular Weight (Monoisotopic): 522.2366

AlogP: 2.72

#Rotatable Bonds: 11

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: 3.53

CX Basic pKa:

CX LogP: 1.76

CX LogD: -4.62

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: 1.52

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