ID: ALA4088397

Max Phase: Preclinical

Molecular Formula: C30H36F3N3O7

Molecular Weight: 607.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CN1CCC[C@H]1c1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O

Standard InChI:  InChI=1S/C30H36F3N3O7/c1-12(2)11-36-7-5-6-17(36)14-10-18(37)20-15(22(14)30(31,32)33)8-13-9-16-23(35(3)4)25(39)21(28(34)42)27(41)29(16,43)26(40)19(13)24(20)38/h10,12-13,16-17,23,37,39-40,43H,5-9,11H2,1-4H3,(H2,34,42)/t13-,16-,17-,23-,29-/m0/s1

Standard InChI Key:  MFJXXJNQMFIWBV-DIZZNYQXSA-N

Molecule Features

Natural Product: No

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: 607.63

Molecular Weight (Monoisotopic): 607.2505

AlogP: 2.93

#Rotatable Bonds: 5

Polar Surface Area: 164.63

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.45

CX Basic pKa: 8.27

CX LogP: -0.77

CX LogD: -0.68

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.32

Np Likeness Score: 0.82

References

1. Deng Y, Sun C, Hunt DK, Fyfe C, Chen CL, Grossman TH, Sutcliffe JA, Xiao XY..  (2017)  Heterocyclyl Tetracyclines. 1. 7-Trifluoromethyl-8-Pyrrolidinyltetracyclines: Potent, Broad Spectrum Antibacterial Agents with Enhanced Activity against Pseudomonas aeruginosa.,  60  (6): [PMID:28248499] [10.1021/acs.jmedchem.6b01903]

Source

Source(1):

• Scientific Literature