ID: ALA3763637

Max Phase: Preclinical

Molecular Formula: C41H54F2N6O10

Molecular Weight: 828.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)/C=C/CCCCC(=O)O)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1

Standard InChI:  InChI=1S/C41H54F2N6O10/c1-23-17-32-41(58)59-25(3)35(46-36(53)29(20-26-18-27(42)21-28(43)19-26)45-33(50)13-6-4-5-7-14-34(51)52)40(57)48-16-10-12-31(48)39(56)47-15-9-8-11-30(47)37(54)44-24(2)38(55)49(32)22-23/h6,13,18-19,21,23-25,29-32,35H,4-5,7-12,14-17,20,22H2,1-3H3,(H,44,54)(H,45,50)(H,46,53)(H,51,52)/b13-6+/t23-,24+,25+,29+,30+,31+,32+,35+/m1/s1

Standard InChI Key:  UYEBCVHZOOGVBE-CTRGGEPUSA-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: 828.91

Molecular Weight (Monoisotopic): 828.3869

AlogP: 1.74

#Rotatable Bonds: 11

Polar Surface Area: 211.83

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.41

CX Basic pKa:

CX LogP: 1.76

CX LogD: -1.12

Aromatic Rings: 1

Heavy Atoms: 59

QED Weighted: 0.14

Np Likeness Score: 0.58

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