ID: ALA5278907

Max Phase: Preclinical

Molecular Formula: C42H56N8O8

Molecular Weight: 800.96

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)C1(NC(=O)[C@@H](N)C(C)C)CCc2cc(O)ccc2C1)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/C42H56N8O8/c1-5-25(4)35(48-41(58)42(49-37(53)34(43)24(2)3)16-15-27-19-30(51)14-13-28(27)21-42)38(54)46-31(20-29-22-44-23-45-29)39(55)50-17-9-12-33(50)36(52)47-32(40(56)57)18-26-10-7-6-8-11-26/h6-8,10-11,13-14,19,22-25,31-35,51H,5,9,12,15-18,20-21,43H2,1-4H3,(H,44,45)(H,46,54)(H,47,52)(H,48,58)(H,49,53)(H,56,57)/t25-,31-,32-,33-,34-,35-,42?/m0/s1

Standard InChI Key:  OZYGHQAPKGPYCV-SROXYHECSA-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: 800.96

Molecular Weight (Monoisotopic): 800.4221

AlogP: 1.50

#Rotatable Bonds: 17

Polar Surface Area: 248.94

Molecular Species: ACID

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.82

CX Basic pKa: 8.19

CX LogP: 0.04

CX LogD: 0.07

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.07

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