ID: ALA5271423

Max Phase: Preclinical

Molecular Formula: C60H85N19O13S

Molecular Weight: 1312.53

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)N1Cc2ccccc2C[C@@H]1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C60H85N19O13S/c61-39(15-5-19-68-58(62)63)49(83)73-40(16-6-20-69-59(64)65)53(87)76-22-8-18-44(76)55(89)79-31-37(81)26-46(79)51(85)71-28-48(82)72-42(27-38-14-9-23-93-38)50(84)75-43(32-80)54(88)78-30-36-13-4-2-11-34(36)25-47(78)56(90)77-29-35-12-3-1-10-33(35)24-45(77)52(86)74-41(57(91)92)17-7-21-70-60(66)67/h1-4,9-14,23,37,39-47,80-81H,5-8,15-22,24-32,61H2,(H,71,85)(H,72,82)(H,73,83)(H,74,86)(H,75,84)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t37-,39-,40+,41+,42+,43+,44+,45-,46+,47-/m1/s1

Standard InChI Key:  GFWURPIOGZMEAS-UHWAGTMBSA-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: 1312.53

Molecular Weight (Monoisotopic): 1311.6295

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