ID: ALA4778670

Max Phase: Preclinical

Molecular Formula: C69H120N12O20

Molecular Weight: 1437.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCC[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/C69H120N12O20/c1-15-17-18-19-20-21-22-23-43(83)33-54(85)71-46(28-36(3)4)60(91)77-51(34-56(88)89)65(96)81-58-42(14)101-69(100)45(25-27-55(86)87)73-67(98)57(41(13)16-2)80-64(95)50(32-40(11)12)74-59(90)44(24-26-53(70)84)72-61(92)47(29-37(5)6)76-66(97)52(35-82)79-63(94)48(30-38(7)8)75-62(93)49(31-39(9)10)78-68(58)99/h36-52,57-58,82-83H,15-35H2,1-14H3,(H2,70,84)(H,71,85)(H,72,92)(H,73,98)(H,74,90)(H,75,93)(H,76,97)(H,77,91)(H,78,99)(H,79,94)(H,80,95)(H,81,96)(H,86,87)(H,88,89)/t41-,42+,43-,44+,45-,46+,47-,48+,49+,50-,51+,52+,57-,58+/m0/s1

Standard InChI Key:  YTFQPQJITWJRMB-NGNLIAESSA-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: 1437.78

Molecular Weight (Monoisotopic): 1436.8742

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