ID: ALA3765183

Max Phase: Preclinical

Molecular Formula: C41H56F2N6O8

Molecular Weight: 798.93

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](CCC)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C41H56F2N6O8/c1-4-6-7-8-15-35(50)44-30(21-26-19-27(42)22-28(43)20-26)36(51)46-31-24-57-41(56)34-18-25(3)23-49(34)38(53)29(12-5-2)45-37(52)32-13-9-10-16-47(32)40(55)33-14-11-17-48(33)39(31)54/h8,15,19-20,22,25,29-34H,4-7,9-14,16-18,21,23-24H2,1-3H3,(H,44,50)(H,45,52)(H,46,51)/b15-8+/t25-,29+,30+,31+,32+,33+,34+/m1/s1

Standard InChI Key:  DAGQCELAEWQWLP-MUSXPZIESA-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: 798.93

Molecular Weight (Monoisotopic): 798.4128

AlogP: 2.67

#Rotatable Bonds: 11

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: 11.12

CX Basic pKa:

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.17

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