ID: ALA4746831

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]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H]1C

Standard InChI:  InChI=1S/C67H116N12O20/c1-15-17-18-19-20-21-41(81)31-52(83)69-44(26-34(3)4)58(89)75-49(32-54(86)87)63(94)79-56-40(14)99-67(98)43(23-25-53(84)85)71-65(96)55(39(13)16-2)78-62(93)48(30-38(11)12)72-57(88)42(22-24-51(68)82)70-59(90)45(27-35(5)6)74-64(95)50(33-80)77-61(92)46(28-36(7)8)73-60(91)47(29-37(9)10)76-66(56)97/h34-50,55-56,80-81H,15-33H2,1-14H3,(H2,68,82)(H,69,83)(H,70,90)(H,71,96)(H,72,88)(H,73,91)(H,74,95)(H,75,89)(H,76,97)(H,77,92)(H,78,93)(H,79,94)(H,84,85)(H,86,87)/t39-,40+,41-,42+,43-,44+,45-,46+,47+,48-,49+,50+,55-,56+/m0/s1

Standard InChI Key:  XUHRVZXFBWDCFB-QRTDKPMLSA-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