ID: ALA3765030

Max Phase: Preclinical

Molecular Formula: C39H52F2N6O8

Molecular Weight: 770.87

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](CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C39H52F2N6O8/c1-4-6-7-8-13-33(48)42-28(19-24-17-25(40)20-26(41)18-24)34(49)44-29-22-55-39(54)32-16-23(3)21-47(32)36(51)27(5-2)43-35(50)30-11-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h8,13,17-18,20,23,27-32H,4-7,9-12,14-16,19,21-22H2,1-3H3,(H,42,48)(H,43,50)(H,44,49)/b13-8+/t23-,27+,28+,29+,30+,31+,32+/m1/s1

Standard InChI Key:  GVKLKERGXXPJJE-WSIHYQBLSA-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: 770.87

Molecular Weight (Monoisotopic): 770.3815

AlogP: 1.89

#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: 11.06

CX Basic pKa:

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 1

Heavy Atoms: 55

QED Weighted: 0.18

Np Likeness Score: 0.45

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