ID: ALA4747149

Max Phase: Preclinical

Molecular Formula: C67H116N12O20

Molecular Weight: 1409.73

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H]1C

Standard InChI:  InChI=1S/C67H116N12O20/c1-15-16-17-18-19-20-41(81)31-53(83)69-44(25-34(2)3)58(89)76-50(32-55(86)87)64(95)79-56-40(14)99-67(98)43(22-24-54(84)85)71-60(91)46(27-36(6)7)73-61(92)47(28-37(8)9)72-57(88)42(21-23-52(68)82)70-59(90)45(26-35(4)5)75-65(96)51(33-80)78-63(94)48(29-38(10)11)74-62(93)49(30-39(12)13)77-66(56)97/h34-51,56,80-81H,15-33H2,1-14H3,(H2,68,82)(H,69,83)(H,70,90)(H,71,91)(H,72,88)(H,73,92)(H,74,93)(H,75,96)(H,76,89)(H,77,97)(H,78,94)(H,79,95)(H,84,85)(H,86,87)/t40-,41+,42-,43+,44-,45+,46+,47+,48-,49-,50-,51-,56-/m1/s1

Standard InChI Key:  HXUJSZUFTCICIQ-HDBYJYEHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1409.73

Molecular Weight (Monoisotopic): 1408.8429

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Marner M,Patras MA,Kurz M,Zubeil F,Förster F,Schuler S,Bauer A,Hammann P,Vilcinskas A,Schäberle TF,Glaeser J.  (2020)  Molecular Networking-Guided Discovery and Characterization of Stechlisins, a Group of Cyclic Lipopeptides from a Pseudomonas sp.,  83  (9.0): [PMID:32822175] [10.1021/acs.jnatprod.0c00263]

Source

Source(1):

• Scientific Literature