ID: ALA4173933

Max Phase: Preclinical

Molecular Formula: C42H69N9O8

Molecular Weight: 828.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCCCN)CCCCCCC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C42H69N9O8/c1-26(2)24-33-38(55)45-27(3)41(58)51-23-13-17-35(51)40(57)47-32(42(59)50(4)5)16-10-8-6-7-9-15-31(37(54)49-33)46-39(56)34(25-28-18-20-29(52)21-19-28)48-36(53)30(44)14-11-12-22-43/h18-21,26-27,30-35,52H,6-17,22-25,43-44H2,1-5H3,(H,45,55)(H,46,56)(H,47,57)(H,48,53)(H,49,54)/t27-,30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  IXDGTQLHIYAWHI-FKBNJGARSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 828.07

Molecular Weight (Monoisotopic): 827.5269

AlogP: 0.70

#Rotatable Bonds: 13

Polar Surface Area: 258.39

Molecular Species: BASE

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.42

CX Basic pKa: 10.27

CX LogP: -0.34

CX LogD: -2.78

Aromatic Rings: 1

Heavy Atoms: 59

QED Weighted: 0.13

Np Likeness Score: 0.58

References

1. Chen X, Liu L, Chen Y, Yang Y, Yang CY, Guo T, Lei M, Sun H, Wang S..  (2018)  Cyclic Peptidic Mimetics of Apollo Peptides Targeting Telomeric Repeat Binding Factor 2 (TRF2) and Apollo Interaction.,  9  (5): [PMID:29795768] [10.1021/acsmedchemlett.8b00152]

Source

Source(1):

• Scientific Literature