ID: ALA4213392

Max Phase: Preclinical

Molecular Formula: C32H31F3N2O10

Molecular Weight: 660.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(O)c2c(c1)C1OC(=O)[C@H](CCCCNC(=O)C(F)(F)F)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O

Standard InChI:  InChI=1S/C32H31F3N2O10/c1-13-10-16-22(18(38)11-13)24-25(37-17(30(43)47-29(16)37)7-3-4-9-36-31(44)32(33,34)35)28(42)23-15(27(24)41)6-5-8-20(23)46-21-12-19(39)26(40)14(2)45-21/h5-6,8,10-11,14,17,19,21,26,29,38-40H,3-4,7,9,12H2,1-2H3,(H,36,44)/t14-,17-,19+,21-,26-,29?/m0/s1

Standard InChI Key:  YTNRRHWTGTXECY-DPJKXRGSSA-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: 660.60

Molecular Weight (Monoisotopic): 660.1931

AlogP: 2.81

#Rotatable Bonds: 7

Polar Surface Area: 171.93

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.54

CX Basic pKa:

CX LogP: 3.33

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.25

Np Likeness Score: 1.12

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