ID: ALA3765153

Max Phase: Preclinical

Molecular Formula: C41H56F2N6O8

Molecular Weight: 798.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CC[C@H](C)C[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/C41H56F2N6O8/c1-6-7-8-9-12-34(50)45-30(20-27-18-28(42)21-29(43)19-27)36(51)46-35-26(5)57-41(56)33-17-24(3)22-49(33)38(53)25(4)44-37(52)32-16-23(2)13-15-48(32)39(54)31-11-10-14-47(31)40(35)55/h9,12,18-19,21,23-26,30-33,35H,6-8,10-11,13-17,20,22H2,1-5H3,(H,44,52)(H,45,50)(H,46,51)/b12-9+/t23-,24+,25-,26-,30-,31-,32-,33-,35-/m0/s1

Standard InChI Key:  STTXMIUVJHJCHY-JDGRRDPBSA-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: 798.93

Molecular Weight (Monoisotopic): 798.4128

AlogP: 2.53

#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: 11.15

CX Basic pKa:

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.19

Np Likeness Score: 0.48

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