ID: ALA4169993

Max Phase: Preclinical

Molecular Formula: C36H49F2N7O7

Molecular Weight: 729.83

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

Standard InChI:  InChI=1S/C36H49F2N7O7/c1-5-6-7-8-13-30(46)41-26(18-23-16-24(37)19-25(38)17-23)32(48)42-27-20-39-33(49)28-11-9-14-44(28)34(50)21(2)40-31(47)22(3)43(4)36(52)29-12-10-15-45(29)35(27)51/h8,13,16-17,19,21-22,26-29H,5-7,9-12,14-15,18,20H2,1-4H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)/b13-8+/t21-,22-,26-,27-,28-,29-/m0/s1

Standard InChI Key:  ISDUWGYTWDHIRL-GDESBEKASA-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: 729.83

Molecular Weight (Monoisotopic): 729.3662

AlogP: 0.69

#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: 11.15

CX Basic pKa:

CX LogP: 0.63

CX LogD: 0.63

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.21

Np Likeness Score: 0.54

References

1. Li Y, Lavey NP, Coker JA, Knobbe JE, Truong DC, Yu H, Lin YS, Nimmo SL, Duerfeldt AS..  (2017)  Consequences of Depsipeptide Substitution on the ClpP Activation Activity of Antibacterial Acyldepsipeptides.,  8  (11): [PMID:29152050] [10.1021/acsmedchemlett.7b00320]

Source

Source(1):

• Scientific Literature