ID: ALA5274600

Max Phase: Preclinical

Molecular Formula: C37H49N9O8

Molecular Weight: 747.85

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H]1Cn2nncc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O

Standard InChI:  InChI=1S/C37H49N9O8/c1-5-22(4)32(43-33(49)27(41-34(50)31(38)21(2)3)15-24-11-13-26(47)14-12-24)35(51)42-29-19-46-25(17-39-44-46)18-45(36(29)52)20-30(48)40-28(37(53)54)16-23-9-7-6-8-10-23/h6-14,17,21-22,27-29,31-32,47H,5,15-16,18-20,38H2,1-4H3,(H,40,48)(H,41,50)(H,42,51)(H,43,49)(H,53,54)/t22-,27-,28-,29-,31-,32-/m0/s1

Standard InChI Key:  OUGKXQMYRZZSFJ-QIAFELRXSA-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: 747.85

Molecular Weight (Monoisotopic): 747.3704

AlogP: -0.14

#Rotatable Bonds: 17

Polar Surface Area: 250.97

Molecular Species: ACID

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.51

CX Basic pKa: 8.19

CX LogP: -1.48

CX LogD: -1.54

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.10

Np Likeness Score: -0.23

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