ID: ALA4743786

Max Phase: Preclinical

Molecular Formula: C66H114N12O20

Molecular Weight: 1395.70

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

Standard InChI:  InChI=1S/C66H114N12O20/c1-15-16-17-18-19-20-40(80)30-51(82)68-43(25-33(2)3)57(88)74-48(31-53(85)86)62(93)78-55-39(14)98-66(97)42(22-24-52(83)84)70-64(95)54(38(12)13)77-61(92)47(29-37(10)11)71-56(87)41(21-23-50(67)81)69-58(89)44(26-34(4)5)73-63(94)49(32-79)76-60(91)45(27-35(6)7)72-59(90)46(28-36(8)9)75-65(55)96/h33-49,54-55,79-80H,15-32H2,1-14H3,(H2,67,81)(H,68,82)(H,69,89)(H,70,95)(H,71,87)(H,72,90)(H,73,94)(H,74,88)(H,75,96)(H,76,91)(H,77,92)(H,78,93)(H,83,84)(H,85,86)/t39-,40+,41-,42+,43-,44+,45-,46-,47+,48-,49-,54+,55-/m1/s1

Standard InChI Key:  PECYDWCMECOEMQ-FHIPJIAQSA-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: 1395.70

Molecular Weight (Monoisotopic): 1394.8272

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