ID: ALA3765706

Max Phase: Preclinical

Molecular Formula: C44H54F2N6O8

Molecular Weight: 832.95

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]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2c3ccccc3CCN2C(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C44H54F2N6O8/c1-4-6-7-8-15-37(53)47-33(22-27-20-29(45)23-30(46)21-27)39(54)49-34-25-60-44(59)36-19-26(3)24-52(36)41(56)32(5-2)48-40(55)38-31-13-10-9-12-28(31)16-18-51(38)43(58)35-14-11-17-50(35)42(34)57/h8-10,12-13,15,20-21,23,26,32-36,38H,4-7,11,14,16-19,22,24-25H2,1-3H3,(H,47,53)(H,48,55)(H,49,54)/b15-8+/t26-,32+,33+,34+,35+,36+,38+/m1/s1

Standard InChI Key:  JGYFQZXDARDZLE-JYGBJLKQSA-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: 832.95

Molecular Weight (Monoisotopic): 832.3971

AlogP: 3.03

#Rotatable Bonds: 10

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: 11.01

CX Basic pKa:

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.19

Np Likeness Score: 0.30

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