ID: ALA4866293

Max Phase: Preclinical

Molecular Formula: C40H51N9O5

Molecular Weight: 737.91

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(N)=O

Standard InChI:  InChI=1S/C40H51N9O5/c41-29-10-6-9-27(20-29)37(52)48-35(21-28-23-46-32-17-16-30(50)22-31(28)32)39(54)49-34(19-24-12-14-26(15-13-24)25-7-2-1-3-8-25)38(53)47-33(36(42)51)11-4-5-18-45-40(43)44/h1-3,7-8,12-17,22-23,27,29,33-35,46,50H,4-6,9-11,18-21,41H2,(H2,42,51)(H,47,53)(H,48,52)(H,49,54)(H4,43,44,45)/t27-,29-,33-,34-,35-/m0/s1

Standard InChI Key:  NMODHQPGHBJSAC-OMDLBSQPSA-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: 737.91

Molecular Weight (Monoisotopic): 737.4013

AlogP: 2.44

#Rotatable Bonds: 17

Polar Surface Area: 254.33

Molecular Species: BASE

HBA: 7

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.47

CX Basic pKa: 11.82

CX LogP: 1.81

CX LogD: -2.50

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.04

Np Likeness Score: 0.06

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