ID: ALA3764878

Max Phase: Preclinical

Molecular Formula: C40H52F2N6O8

Molecular Weight: 782.89

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/CC3CC3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1

Standard InChI:  InChI=1S/C40H52F2N6O8/c1-22-16-32-40(55)56-24(3)34(45-35(50)29(19-26-17-27(41)20-28(42)18-26)44-33(49)11-6-8-25-12-13-25)39(54)47-15-7-10-31(47)38(53)46-14-5-4-9-30(46)36(51)43-23(2)37(52)48(32)21-22/h6,11,17-18,20,22-25,29-32,34H,4-5,7-10,12-16,19,21H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/b11-6+/t22-,23+,24+,29+,30+,31+,32+,34+/m1/s1

Standard InChI Key:  DFHUGQNBSZFJPQ-MRXBDWJHSA-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: 782.89

Molecular Weight (Monoisotopic): 782.3815

AlogP: 1.89

#Rotatable Bonds: 8

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: 11.14

CX Basic pKa:

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 1

Heavy Atoms: 56

QED Weighted: 0.27

Np Likeness Score: 0.51

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