ID: ALA387404

Max Phase: Preclinical

Molecular Formula: C51H71N15O9

Molecular Weight: 1038.22

Molecule Type: Protein

Representations

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CCC(=O)NCCCC[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/C51H71N15O9/c1-3-4-16-37(60-30(2)67)45(70)63-39-20-21-43(68)56-22-11-10-18-36(44(52)69)61-49(74)41(25-32-27-58-35-17-9-8-15-34(32)35)65-46(71)38(19-12-23-57-51(53)54)62-48(73)40(24-31-13-6-5-7-14-31)64-50(75)42(66-47(39)72)26-33-28-55-29-59-33/h5-9,13-15,17,27-29,36-42,58H,3-4,10-12,16,18-26H2,1-2H3,(H2,52,69)(H,55,59)(H,56,68)(H,60,67)(H,61,74)(H,62,73)(H,63,70)(H,64,75)(H,65,71)(H,66,72)(H4,53,54,57)/t36-,37-,38+,39+,40+,41-,42+/m0/s1

Standard InChI Key:  ASWLQTJSLWJPAW-MNGRJJHBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1038.22

Molecular Weight (Monoisotopic): 1037.5559

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