ID: ALA4879203

Max Phase: Preclinical

Molecular Formula: C46H66N8O11

Molecular Weight: 907.08

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C=C/C=C/C=C/c1ccccc1/C=C/C(=O)NC(C)C(=O)N[C@@H]1COC(=O)[C@H]([C@H](C)C(=O)O)NC(=O)[C@H](CNC(=O)C(N)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O

Standard InChI:  InChI=1S/C46H66N8O11/c1-10-11-12-13-14-17-30-18-15-16-19-31(30)20-21-35(55)49-29(9)39(56)52-34-24-65-46(64)38(28(8)45(62)63)54-41(58)33(23-48-43(60)36(47)26(4)5)51-44(61)37(27(6)7)53-40(57)32(22-25(2)3)50-42(34)59/h10-21,25-29,32-34,36-38H,22-24,47H2,1-9H3,(H,48,60)(H,49,55)(H,50,59)(H,51,61)(H,52,56)(H,53,57)(H,54,58)(H,62,63)/b11-10+,13-12+,17-14+,21-20+/t28-,29?,32+,33-,34+,36?,37-,38-/m0/s1

Standard InChI Key:  FEQIUJALGSIAAW-MXWSEIOOSA-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: 907.08

Molecular Weight (Monoisotopic): 906.4851

AlogP: 0.85

#Rotatable Bonds: 17

Polar Surface Area: 293.32

Molecular Species: ZWITTERION

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.67

CX Basic pKa: 8.51

CX LogP: -0.31

CX LogD: -0.34

Aromatic Rings: 1

Heavy Atoms: 65

QED Weighted: 0.06

Np Likeness Score: 0.67

References

1. Shin YH, Ban YH, Kim TH, Bae ES, Shin J, Lee SK, Jang J, Yoon YJ, Oh DC..  (2021)  Structures and Biosynthetic Pathway of Coprisamides C and D, 2-Alkenylcinnamic Acid-Containing Peptides from the Gut Bacterium of the Carrion Beetle Silpha perforata.,  84  (2.0): [PMID:33497210] [10.1021/acs.jnatprod.0c00864]

Source

Source(1):

• Scientific Literature