ID: ALA4208463

Max Phase: Preclinical

Molecular Formula: C32H31F3N2O11

Molecular Weight: 676.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(O)c2c3c(n([C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O)c(=O)c2c1)C(=O)c1c(O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)cccc1C3=O

Standard InChI:  InChI=1S/C32H31F3N2O11/c1-13-10-16-22(18(38)11-13)24-25(37(29(16)43)17(30(44)45)7-3-4-9-36-31(46)32(33,34)35)28(42)23-15(27(24)41)6-5-8-20(23)48-21-12-19(39)26(40)14(2)47-21/h5-6,8,10-11,14,17,19,21,26,38-40H,3-4,7,9,12H2,1-2H3,(H,36,46)(H,44,45)/t14-,17-,19+,21-,26-/m0/s1

Standard InChI Key:  SDXAFRYAPJOIMR-VYCTXMELSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 676.60

Molecular Weight (Monoisotopic): 676.1880

AlogP: 2.50

#Rotatable Bonds: 9

Polar Surface Area: 201.69

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.61

CX Basic pKa:

CX LogP: 2.65

CX LogD: -1.00

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: 0.57

References

1. Forget SM, Robertson AW, Overy DP, Kerr RG, Jakeman DL..  (2017)  Furan and Lactam Jadomycin Biosynthetic Congeners Isolated from Streptomyces venezuelae ISP5230 Cultured with Nε-Trifluoroacetyl-l-lysine.,  80  (6): [PMID:28520425] [10.1021/acs.jnatprod.7b00152]

Source

Source(1):

• Scientific Literature