ID: ALA4864648

Max Phase: Preclinical

Molecular Formula: C36H45N9O4

Molecular Weight: 667.81

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCN)C(N)=O

Standard InChI:  InChI=1S/C36H45N9O4/c37-18-17-32(46)43-31(21-26-22-42-28-11-5-4-10-27(26)28)35(49)45-30(20-23-13-15-25(16-14-23)24-8-2-1-3-9-24)34(48)44-29(33(38)47)12-6-7-19-41-36(39)40/h1-5,8-11,13-16,22,29-31,42H,6-7,12,17-21,37H2,(H2,38,47)(H,43,46)(H,44,48)(H,45,49)(H4,39,40,41)/t29-,30-,31-/m0/s1

Standard InChI Key:  QJRIMTCEQOBAQE-CHQNGUEUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 667.81

Molecular Weight (Monoisotopic): 667.3595

AlogP: 1.56

#Rotatable Bonds: 18

Polar Surface Area: 234.10

Molecular Species: BASE

HBA: 6

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.19

CX Basic pKa: 11.82

CX LogP: 0.88

CX LogD: -2.86

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.04

Np Likeness Score: -0.03

References

1. Baggio C, Kulinich A, Dennys CN, Rodrigo R, Meyer K, Ethell I, Pellecchia M..  (2021)  NMR-Guided Design of Potent and Selective EphA4 Agonistic Ligands.,  64  (15.0): [PMID:34293864] [10.1021/acs.jmedchem.1c00608]

Source

Source(1):

• Scientific Literature