ID: ALA2370759

Max Phase: Preclinical

Molecular Formula: C50H70N16O9

Molecular Weight: 1039.21

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCC[C@H](N)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O

Standard InChI:  InChI=1S/C50H70N16O9/c1-3-4-16-35(60-28(2)67)44(70)65-40-24-41(68)56-19-10-15-33(51)42(43(52)69)66-49(75)38(22-30-25-58-34-17-9-8-14-32(30)34)63-45(71)36(18-11-20-57-50(53)54)61-46(72)37(21-29-12-6-5-7-13-29)62-47(73)39(64-48(40)74)23-31-26-55-27-59-31/h5-9,12-14,17,25-27,33,35-40,42,58H,3-4,10-11,15-16,18-24,51H2,1-2H3,(H2,52,69)(H,55,59)(H,56,68)(H,60,67)(H,61,72)(H,62,73)(H,63,71)(H,64,74)(H,65,70)(H,66,75)(H4,53,54,57)/t33-,35-,36+,37+,38-,39+,40+,42-/m0/s1

Standard InChI Key:  AOJGLUUAMGFUIX-RYNJBSELSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1039.21

Molecular Weight (Monoisotopic): 1038.5512

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. Hruby VJ..  (2003)  Peptide science: exploring the use of chemical principles and interdisciplinary collaboration for understanding life processes.,  46  (20): [PMID:13678399] [10.1021/jm0303103]

Source

Source(1):

• Scientific Literature