ID: ALA3765521

Max Phase: Preclinical

Molecular Formula: C39H53F2N7O7

Molecular Weight: 769.89

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]1CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C39H53F2N7O7/c1-4-5-6-7-13-33(49)44-28(19-25-17-26(40)20-27(41)18-25)34(50)45-29-21-42-35(51)32-16-23(2)22-48(32)37(53)24(3)43-36(52)30-11-8-9-14-46(30)39(55)31-12-10-15-47(31)38(29)54/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,51)(H,43,52)(H,44,49)(H,45,50)/b13-7+/t23-,24+,28+,29+,30+,31+,32+/m1/s1

Standard InChI Key:  DLMYNMRPEVCGJP-HQKUAFLWSA-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: 769.89

Molecular Weight (Monoisotopic): 769.3975

AlogP: 1.47

#Rotatable Bonds: 9

Polar Surface Area: 177.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.19

CX Basic pKa:

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 1

Heavy Atoms: 55

QED Weighted: 0.22

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