ID: ALA5267275

Max Phase: Preclinical

Molecular Formula: C55H83N19O13S

Molecular Weight: 1250.46

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)N1CCC[C@]12Cc1ccccc1CN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C2=O

Standard InChI:  InChI=1S/C55H83N19O13S/c56-35(12-3-17-63-52(57)58)44(79)69-36(13-4-18-64-53(59)60)47(82)72-20-6-15-40(72)49(84)73-28-33(76)23-41(73)46(81)66-26-42(77)68-38(24-34-11-7-22-88-34)45(80)70-39(30-75)48(83)74-21-8-16-55(74)25-31-9-1-2-10-32(31)27-71(51(55)87)29-43(78)67-37(50(85)86)14-5-19-65-54(61)62/h1-2,7,9-11,22,33,35-41,75-76H,3-6,8,12-21,23-30,56H2,(H,66,81)(H,67,78)(H,68,77)(H,69,79)(H,70,80)(H,85,86)(H4,57,58,63)(H4,59,60,64)(H4,61,62,65)/t33-,35-,36+,37+,38+,39+,40+,41+,55-/m1/s1

Standard InChI Key:  BHXKXFKXYLMONI-BUCGATJHSA-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: 1250.46

Molecular Weight (Monoisotopic): 1249.6138

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