Discodermin A

ID: ALA506143

Chembl Id: CHEMBL506143

PubChem CID: 44575146

Max Phase: Preclinical

Molecular Formula: C76H115N19O21S

Molecular Weight: 1662.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](N[C@H](CS(=O)(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](C(=O)[C@@H]2CCCN2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C=O)C(C)(C)C)C(C)(C)C)[C@@H](C)OC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C76H115N19O21S/c1-39(2)31-48-65(104)87-51(34-56(78)99)66(105)90-58(41(4)97)71(110)93(12)36-57(100)116-42(5)59(72(111)94(13)54(69(108)88-48)27-28-55(77)98)84-52(38-117(113,114)115)68(107)85-47(25-19-29-81-73(79)80)63(102)86-50(33-44-35-82-46-24-18-17-23-45(44)46)67(106)92-62(76(9,10)11)70(109)91-61(75(6,7)8)60(101)53-26-20-30-95(53)74(112)89-49(64(103)83-40(3)37-96)32-43-21-15-14-16-22-43/h14-18,21-24,35,37,39-42,47-54,58-59,61-62,82,84,97H,19-20,25-34,36,38H2,1-13H3,(H2,77,98)(H2,78,99)(H,83,103)(H,85,107)(H,86,102)(H,87,104)(H,88,108)(H,89,112)(H,90,105)(H,91,109)(H,92,106)(H4,79,80,81)(H,113,114,115)/t40-,41-,42-,47+,48-,49+,50-,51+,52-,53+,54+,58+,59+,61+,62-/m1/s1

Standard InChI Key:  LVWSEKKDMKUBCT-HPGOBMRJSA-N

Alternative Forms

1. Parent:

   

   ALA506143

   DISCODERMIN A

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1662.93

Molecular Weight (Monoisotopic): 1661.8236

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. Matsunaga S, Fusetani N, Konosu S..  (1985)  Bioactive marine metabolites, IV. Isolation and the amino acid composition of discodermin A, an antimicrobial peptide, from the marine sponge Discodermia kiiensis.,  48  (2): [PMID:3839260] [10.1021/np50038a006]

Source

Source(1):

• Scientific Literature