ID: ALA4791755

Max Phase: Preclinical

Molecular Formula: C29H36N2O5

Molecular Weight: 492.62

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)NCCC[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/C29H36N2O5/c1-15-13-21-20(26(15)16(2)32)10-9-19-18-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-8-17(18)14-22(19)21/h3,7-11,15,17-23,26,35H,4-6,12-14H2,1-2H3,(H,30,34)(H,31,36)/b7-3-,11-8+/t15-,17-,18+,19-,20-,21+,22+,23+,26+/m1/s1

Standard InChI Key:  CZPYSRCUAFTVMI-WWBKKOLDSA-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: 492.62

Molecular Weight (Monoisotopic): 492.2624

AlogP: 3.19

#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: 3.94

CX Basic pKa:

CX LogP: 2.33

CX LogD: -0.86

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: 1.55

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