ID: ALA5266183

Max Phase: Preclinical

Molecular Formula: C52H79N19O13S

Molecular Weight: 1210.39

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1Cc2ccccc2CN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1=O

Standard InChI:  InChI=1S/C52H79N19O13S/c53-32(11-3-15-60-50(54)55)42(76)66-33(12-4-16-61-51(56)57)47(81)70-18-6-14-38(70)48(82)71-25-30(73)21-39(71)45(79)63-23-40(74)65-35(22-31-10-7-19-85-31)43(77)68-37(27-72)44(78)67-36-20-28-8-1-2-9-29(28)24-69(46(36)80)26-41(75)64-34(49(83)84)13-5-17-62-52(58)59/h1-2,7-10,19,30,32-39,72-73H,3-6,11-18,20-27,53H2,(H,63,79)(H,64,75)(H,65,74)(H,66,76)(H,67,78)(H,68,77)(H,83,84)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/t30-,32-,33+,34+,35+,36-,37+,38+,39+/m1/s1

Standard InChI Key:  BSEBJMALANNKSB-ABNZPDLFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1210.39

Molecular Weight (Monoisotopic): 1209.5825

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. Van der Poorten O, Knuhtsen A, Sejer Pedersen D, Ballet S, Tourwé D..  (2016)  Side Chain Cyclized Aromatic Amino Acids: Great Tools as Local Constraints in Peptide and Peptidomimetic Design.,  59  (24): [PMID:27690430] [10.1021/acs.jmedchem.6b01029]

Source

Source(1):

• Scientific Literature