ID: ALA427615

Max Phase: Preclinical

Molecular Formula: C62H88N18O12

Molecular Weight: 1277.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)N(CC(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)C(=O)[C@H](CCCCN)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/C62H88N18O12/c1-5-6-19-42(71-36(4)81)54(85)77-48-30-50(82)80(33-51(83)79-26-15-23-49(79)60(91)78-52(35(2)3)53(64)84)61(92)44(21-12-13-24-63)73-57(88)46(28-38-31-69-41-20-11-10-18-40(38)41)75-55(86)43(22-14-25-68-62(65)66)72-56(87)45(27-37-16-8-7-9-17-37)74-58(89)47(76-59(48)90)29-39-32-67-34-70-39/h7-11,16-18,20,31-32,34-35,42-49,52,69H,5-6,12-15,19,21-30,33,63H2,1-4H3,(H2,64,84)(H,67,70)(H,71,81)(H,72,87)(H,73,88)(H,74,89)(H,75,86)(H,76,90)(H,77,85)(H,78,91)(H4,65,66,68)/t42-,43-,44-,45-,46+,47-,48-,49-,52-/m0/s1

Standard InChI Key:  DHOKSYXSEKLKAW-RASYOKPUSA-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: 1277.50

Molecular Weight (Monoisotopic): 1276.6829

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