ID: ALA4747446

Max Phase: Preclinical

Molecular Formula: C29H36N2O7

Molecular Weight: 524.61

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1C[C@H]2[C@@H](C=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]32)[C@@H]1C(=O)CO

Standard InChI:  InChI=1S/C29H36N2O7/c1-14-11-19-18(25(14)23(35)13-32)7-6-17-16-3-2-4-24(36)30-10-9-22(34)27-28(37)26(29(38)31-27)21(33)8-5-15(16)12-20(17)19/h2,4-8,14-20,22,25,27,32,34,37H,3,9-13H2,1H3,(H,30,36)(H,31,38)/b4-2-,8-5+/t14-,15-,16+,17-,18-,19+,20+,22+,25-,27+/m1/s1

Standard InChI Key:  HYCXKIREGXDTCK-RQGYKDNESA-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: 1.14

#Rotatable Bonds: 2

Polar Surface Area: 153.03

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.43

CX Basic pKa:

CX LogP: 0.37

CX LogD: -3.03

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: 1.64

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