ID: ALA4865183

Max Phase: Preclinical

Molecular Formula: C52H65N11O7

Molecular Weight: 956.16

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]c2ccc(O)cc12)NC(=O)[C@H]1CCC[C@H](N)C1)C(=O)NCC(=O)Nc1ccc(N2CCOCC2)cc1

Standard InChI:  InChI=1S/C52H65N11O7/c53-38-10-6-9-36(28-38)48(66)61-46(29-37-31-57-43-21-20-41(64)30-42(37)43)51(69)62-45(27-33-12-14-35(15-13-33)34-7-2-1-3-8-34)50(68)60-44(11-4-5-22-56-52(54)55)49(67)58-32-47(65)59-39-16-18-40(19-17-39)63-23-25-70-26-24-63/h1-3,7-8,12-21,30-31,36,38,44-46,57,64H,4-6,9-11,22-29,32,53H2,(H,58,67)(H,59,65)(H,60,68)(H,61,66)(H,62,69)(H4,54,55,56)/t36-,38-,44-,45-,46-/m0/s1

Standard InChI Key:  OOFWFWGDGUEBJI-LNSINPSDSA-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: 956.16

Molecular Weight (Monoisotopic): 955.5068

AlogP: 3.54

#Rotatable Bonds: 21

Polar Surface Area: 281.91

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.47

CX Basic pKa: 11.71

CX LogP: 2.82

CX LogD: -1.47

Aromatic Rings: 5

Heavy Atoms: 70

QED Weighted: 0.03

Np Likeness Score: -0.45

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