ID: ALA3763937

Max Phase: Preclinical

Molecular Formula: C41H54F2N6O8

Molecular Weight: 796.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC/C=C/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@H]1C

Standard InChI:  InChI=1S/C41H54F2N6O8/c1-5-6-7-8-9-15-34(50)45-30(21-27-19-28(42)22-29(43)20-27)36(51)46-35-26(4)57-41(56)33-18-24(2)23-49(33)38(53)25(3)44-37(52)31-13-10-11-16-47(31)39(54)32-14-12-17-48(32)40(35)55/h7-9,15,19-20,22,24-26,30-33,35H,5-6,10-14,16-18,21,23H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/b8-7+,15-9+/t24-,25+,26+,30+,31+,32+,33+,35+/m1/s1

Standard InChI Key:  HMKPWAZKFGCLHC-FIIDVNKBSA-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: 796.91

Molecular Weight (Monoisotopic): 796.3971

AlogP: 2.45

#Rotatable Bonds: 9

Polar Surface Area: 174.53

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.13

CX Basic pKa:

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.19

Np Likeness Score: 0.59

References

1. Goodreid JD, Janetzko J, Santa Maria JP, Wong KS, Leung E, Eger BT, Bryson S, Pai EF, Gray-Owen SD, Walker S, Houry WA, Batey RA..  (2016)  Development and Characterization of Potent Cyclic Acyldepsipeptide Analogues with Increased Antimicrobial Activity.,  59  (2): [PMID:26818454] [10.1021/acs.jmedchem.5b01451]

Source

Source(1):

• Scientific Literature