ID: ALA3764968

Max Phase: Preclinical

Molecular Formula: C43H58F2N6O8

Molecular Weight: 824.97

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/CC3CCCCC3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1

Standard InChI:  InChI=1S/C43H58F2N6O8/c1-25-19-35-43(58)59-27(3)37(48-38(53)32(22-29-20-30(44)23-31(45)21-29)47-36(52)16-9-13-28-11-5-4-6-12-28)42(57)50-18-10-15-34(50)41(56)49-17-8-7-14-33(49)39(54)46-26(2)40(55)51(35)24-25/h9,16,20-21,23,25-28,32-35,37H,4-8,10-15,17-19,22,24H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/b16-9+/t25-,26+,27+,32+,33+,34+,35+,37+/m1/s1

Standard InChI Key:  ATSCIXMSWGWYKG-GTWXMUPQSA-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: 824.97

Molecular Weight (Monoisotopic): 824.4284

AlogP: 3.06

#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: 11.13

CX Basic pKa:

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 1

Heavy Atoms: 59

QED Weighted: 0.27

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