ID: ALA5274302

Max Phase: Preclinical

Molecular Formula: C41H56N8O8

Molecular Weight: 788.95

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)c1ccc(O)cc1)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/C41H56N8O8/c1-6-24(4)34(47-39(54)35(48-37(52)33(42)23(2)3)25(5)27-14-16-29(50)17-15-27)38(53)45-30(20-28-21-43-22-44-28)40(55)49-18-10-13-32(49)36(51)46-31(41(56)57)19-26-11-8-7-9-12-26/h7-9,11-12,14-17,21-25,30-35,50H,6,10,13,18-20,42H2,1-5H3,(H,43,44)(H,45,53)(H,46,51)(H,47,54)(H,48,52)(H,56,57)/t24-,25?,30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  SABQDASAXNMNEJ-VKKPCDSNSA-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: 788.95

Molecular Weight (Monoisotopic): 788.4221

AlogP: 1.75

#Rotatable Bonds: 19

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: -0.15

CX LogD: -0.12

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.09

Np Likeness Score: -0.01

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