ID: ALA5284537

Max Phase: Preclinical

Molecular Formula: C48H69N15O11

Molecular Weight: 1032.17

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)CN1Cc2ccccc2C[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)C1=O)C(=O)O

Standard InChI:  InChI=1S/C48H69N15O11/c49-31(14-6-18-54-47(50)51)43(70)63-21-9-17-37(63)45(72)62-20-8-16-36(62)42(69)56-24-38(65)58-33(22-28-10-2-1-3-11-28)40(67)60-35(27-64)41(68)59-34-23-29-12-4-5-13-30(29)25-61(44(34)71)26-39(66)57-32(46(73)74)15-7-19-55-48(52)53/h1-5,10-13,31-37,64H,6-9,14-27,49H2,(H,56,69)(H,57,66)(H,58,65)(H,59,68)(H,60,67)(H,73,74)(H4,50,51,54)(H4,52,53,55)/t31-,32-,33-,34+,35-,36-,37-/m0/s1

Standard InChI Key:  YCAYKFUAMUWLIJ-SFGQYLDMSA-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: 1032.17

Molecular Weight (Monoisotopic): 1031.5301

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