ID: ALA4758408

Max Phase: Preclinical

Molecular Formula: C68H118N12O20

Molecular Weight: 1423.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=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/C68H118N12O20/c1-15-17-18-19-20-21-42(82)33-53(84)70-46(28-35(3)4)60(91)72-44(23-26-54(85)86)59(90)80-57-41(14)100-68(99)45(24-27-55(87)88)73-66(97)56(40(13)16-2)79-64(95)50(32-39(11)12)74-58(89)43(22-25-52(69)83)71-61(92)47(29-36(5)6)76-65(96)51(34-81)78-63(94)48(30-37(7)8)75-62(93)49(31-38(9)10)77-67(57)98/h35-51,56-57,81-82H,15-34H2,1-14H3,(H2,69,83)(H,70,84)(H,71,92)(H,72,91)(H,73,97)(H,74,89)(H,75,93)(H,76,96)(H,77,98)(H,78,94)(H,79,95)(H,80,90)(H,85,86)(H,87,88)/t40-,41+,42-,43+,44+,45-,46+,47-,48+,49+,50-,51+,56-,57+/m0/s1

Standard InChI Key:  HPJIGCCEYVHLSS-KNHRAITDSA-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: 1423.76

Molecular Weight (Monoisotopic): 1422.8585

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