ID: ALA4875799

Max Phase: Preclinical

Molecular Formula: C47H70N8O11

Molecular Weight: 923.12

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C47H70N8O11/c1-25(2)16-12-11-13-17-31-18-14-15-19-32(31)20-21-36(56)50-30(10)40(57)53-35-24-66-47(65)39(29(9)46(63)64)55-42(59)34(23-49-44(61)37(48)27(5)6)52-45(62)38(28(7)8)54-41(58)33(22-26(3)4)51-43(35)60/h11-15,17-21,25-30,33-35,37-39H,16,22-24,48H2,1-10H3,(H,49,61)(H,50,56)(H,51,60)(H,52,62)(H,53,57)(H,54,58)(H,55,59)(H,63,64)/b12-11+,17-13+,21-20+/t29-,30+,33+,34-,35+,37-,38-,39-/m0/s1

Standard InChI Key:  JMSMUKSEAVWMLS-DILUDIFQSA-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: 923.12

Molecular Weight (Monoisotopic): 922.5164

AlogP: 1.32

#Rotatable Bonds: 18

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: 0.34

CX LogD: 0.31

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: 0.78

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