ID: ALA505810

Max Phase: Preclinical

Molecular Formula: C73H99BrN19NaO20S

Molecular Weight: 1675.69

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC=O)C(C)C)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]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)O[C@@H]1C.[Na+]

Standard InChI:  InChI=1S/C73H100BrN19O20S.Na/c1-37(2)58(90-69(106)59(38(3)4)89-67(104)54-20-14-28-93(54)70(107)50(87-61(98)39(5)82-36-94)30-42-21-23-44(74)24-22-42)68(105)86-49(31-43-33-80-46-18-12-11-17-45(43)46)64(101)84-47(19-13-27-79-73(77)78)63(100)88-52(35-114(110,111)112)65(102)91-60-40(6)113-72(109)51(32-56(76)96)83-57(97)34-81-62(99)48(29-41-15-9-8-10-16-41)85-66(103)53(25-26-55(75)95)92(7)71(60)108;/h8-12,15-18,21-24,33,36-40,47-54,58-60,80H,13-14,19-20,25-32,34-35H2,1-7H3,(H2,75,95)(H2,76,96)(H,81,99)(H,82,94)(H,83,97)(H,84,101)(H,85,103)(H,86,105)(H,87,98)(H,88,100)(H,89,104)(H,90,106)(H,91,102)(H4,77,78,79)(H,110,111,112);/q;+1/p-1/t39-,40-,47+,48-,49-,50+,51-,52-,53+,54+,58+,59-,60+;/m1./s1

Standard InChI Key:  DLVCOIJZGXYSFO-SDMBIZSWSA-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: 1675.69

Molecular Weight (Monoisotopic): 1673.6296

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