ID: ALA3764389

Max Phase: Preclinical

Molecular Formula: C40H54F2N6O8

Molecular Weight: 784.90

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](C)NC(=O)[C@@H]2C[C@@H](C)CCN2C(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C40H54F2N6O8/c1-5-6-7-8-11-34(49)44-29(19-26-17-27(41)20-28(42)18-26)35(50)45-30-22-56-40(55)33-16-24(3)21-48(33)37(52)25(4)43-36(51)32-15-23(2)12-14-47(32)39(54)31-10-9-13-46(31)38(30)53/h8,11,17-18,20,23-25,29-33H,5-7,9-10,12-16,19,21-22H2,1-4H3,(H,43,51)(H,44,49)(H,45,50)/b11-8+/t23-,24+,25-,29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  ODLUWRMHIGDMMN-FKDWPGIJSA-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: 784.90

Molecular Weight (Monoisotopic): 784.3971

AlogP: 2.14

#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: 11.13

CX Basic pKa:

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 1

Heavy Atoms: 56

QED Weighted: 0.19

Np Likeness Score: 0.35

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