ID: ALA5266765

Max Phase: Preclinical

Molecular Formula: C51H77N19O14S

Molecular Weight: 1212.36

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]1COc2ccccc2N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1=O

Standard InChI:  InChI=1S/C51H77N19O14S/c52-29(9-3-15-59-49(53)54)41(75)65-30(10-4-16-60-50(55)56)45(79)68-18-6-13-36(68)47(81)69-23-27(72)20-37(69)44(78)62-22-39(73)64-32(21-28-8-7-19-85-28)42(76)66-33(25-71)43(77)67-34-26-84-38-14-2-1-12-35(38)70(46(34)80)24-40(74)63-31(48(82)83)11-5-17-61-51(57)58/h1-2,7-8,12,14,19,27,29-34,36-37,71-72H,3-6,9-11,13,15-18,20-26,52H2,(H,62,78)(H,63,74)(H,64,73)(H,65,75)(H,66,76)(H,67,77)(H,82,83)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61)/t27-,29-,30+,31+,32+,33+,34-,36+,37+/m1/s1

Standard InChI Key:  DXMLVFIAQPQNAI-OOUWWXBHSA-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: 1212.36

Molecular Weight (Monoisotopic): 1211.5618

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