ID: ALA448811

Max Phase: Preclinical

Molecular Formula: C68H95BrN17NaO17S

Molecular Weight: 1535.59

Molecule Type: Small molecule

Representations

Synonyms (1): Halicylindramide E
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC=O)C(=O)N[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CS(=O)(=O)[O-])C(=O)N[C@H](C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)C(C)(C)C.[Na+]

Standard InChI:  InChI=1S/C68H96BrN17O17S.Na/c1-36(2)53(82-62(96)51-21-15-29-86(51)65(99)48(80-57(91)37(3)76-35-87)31-40-22-24-42(69)25-23-40)63(97)84-55(68(5,6)7)64(98)79-47(32-41-33-75-44-19-13-12-18-43(41)44)59(93)77-45(20-14-28-74-67(72)73)58(92)81-49(34-104(101,102)103)60(94)83-54(38(4)88)66(100)85(8)50(26-27-52(70)89)61(95)78-46(56(71)90)30-39-16-10-9-11-17-39;/h9-13,16-19,22-25,33,35-38,45-51,53-55,75,88H,14-15,20-21,26-32,34H2,1-8H3,(H2,70,89)(H2,71,90)(H,76,87)(H,77,93)(H,78,95)(H,79,98)(H,80,91)(H,81,92)(H,82,96)(H,83,94)(H,84,97)(H4,72,73,74)(H,101,102,103);/q;+1/p-1/t37-,38-,45+,46-,47-,48+,49-,50+,51+,53-,54+,55-;/m1./s1

Standard InChI Key:  XGLTWRNTKVWUQL-LNBFUSFRSA-M

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: 1535.59

Molecular Weight (Monoisotopic): 1533.6074

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. Li H, Matsunaga S, Fusetani N..  (1996)  Halicylindramides D and E, antifungal peptides from the marine sponge Halichondria cylindrata.,  59  (2): [PMID:8991950] [10.1021/np9600309]

Source

Source(1):

• Scientific Literature