ID: ALA5286628

Max Phase: Preclinical

Molecular Formula: C41H54N8O8

Molecular Weight: 786.93

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)C1Cc2cc(O)ccc2CN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C41H54N8O8/c1-5-24(4)35(47-37(52)33-18-27-17-29(50)14-13-26(27)21-49(33)40(55)34(42)23(2)3)38(53)45-30(19-28-20-43-22-44-28)39(54)48-15-9-12-32(48)36(51)46-31(41(56)57)16-25-10-7-6-8-11-25/h6-8,10-11,13-14,17,20,22-24,30-35,50H,5,9,12,15-16,18-19,21,42H2,1-4H3,(H,43,44)(H,45,53)(H,46,51)(H,47,52)(H,56,57)/t24-,30-,31-,32-,33?,34-,35-/m0/s1

Standard InChI Key:  YELPEZQJDLFVEZ-ZYGUQULWSA-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: 786.93

Molecular Weight (Monoisotopic): 786.4065

AlogP: 1.41

#Rotatable Bonds: 16

Polar Surface Area: 240.15

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.82

CX Basic pKa: 8.18

CX LogP: -0.54

CX LogD: -0.51

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.11

Np Likeness Score: -0.10

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