ID: ALA3763704

Max Phase: Preclinical

Molecular Formula: C40H51F5N6O8

Molecular Weight: 838.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC/C=C/C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C40H51F5N6O8/c1-4-6-7-8-14-29(52)46-24(18-22-30(41)32(43)34(45)33(44)31(22)42)35(53)48-25-20-59-40(58)28-17-21(3)19-51(28)37(55)23(5-2)47-36(54)26-12-9-10-15-49(26)39(57)27-13-11-16-50(27)38(25)56/h8,14,21,23-28H,4-7,9-13,15-20H2,1-3H3,(H,46,52)(H,47,54)(H,48,53)/b14-8+/t21-,23+,24+,25+,26+,27+,28+/m1/s1

Standard InChI Key:  QHROWWLHODJWAW-ZXTKXWAHSA-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: 838.87

Molecular Weight (Monoisotopic): 838.3689

AlogP: 2.70

#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: 10.65

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 1

Heavy Atoms: 59

QED Weighted: 0.08

Np Likeness Score: 0.47

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