ID: ALA506143

Max Phase: Preclinical

Molecular Formula: C76H115N19O21S

Molecular Weight: 1662.93

Molecule Type: Small molecule

Representations

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

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

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