ID: ALA3427718

Max Phase: Preclinical

Molecular Formula: C51H86N20O11S

Molecular Weight: 1187.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C51H86N20O11S/c1-4-5-15-40(74)65-32(12-8-24-61-49(55)56)43(77)64-29(2)42(76)66-33(11-6-7-23-52)44(78)67-34(13-9-25-62-50(57)58)45(79)68-35(14-10-26-63-51(59)60)46(80)70-37(22-27-83-3)48(82)69-36(20-21-39(53)73)47(81)71-38(41(54)75)28-30-16-18-31(72)19-17-30/h1,16-19,29,32-38,72H,5-15,20-28,52H2,2-3H3,(H2,53,73)(H2,54,75)(H,64,77)(H,65,74)(H,66,76)(H,67,78)(H,68,79)(H,69,82)(H,70,80)(H,71,81)(H4,55,56,61)(H4,57,58,62)(H4,59,60,63)/t29-,32-,33-,34-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  JLPFCINETXKLHJ-YBHWYGJSSA-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: 1187.44

Molecular Weight (Monoisotopic): 1186.6506

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. Ferreira SZ, Carneiro HC, Lara HA, Alves RB, Resende JM, Oliveira HM, Silva LM, Santos DA, Freitas RP..  (2015)  Synthesis of a New Peptide-Coumarin Conjugate: A Potential Agent against Cryptococcosis.,  6  (3): [PMID:25815145] [10.1021/ml500393q]

Source

Source(1):

• Scientific Literature