ID: ALA5174274

Max Phase: Preclinical

Molecular Formula: C37H63N15O5

Molecular Weight: 798.01

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(N)=O

Standard InChI:  InChI=1S/C37H63N15O5/c38-32(56)27(11-9-18-45-36(39)40)49-29(53)14-6-4-8-17-44-35(57)28(12-10-19-46-37(41)42)50-30(54)13-5-2-1-3-7-15-31(55)51-21-23-52(24-22-51)34-26-16-20-43-33(26)47-25-48-34/h16,20,25,27-28H,1-15,17-19,21-24H2,(H2,38,56)(H,44,57)(H,49,53)(H,50,54)(H4,39,40,45)(H4,41,42,46)(H,43,47,48)/t27-,28-/m1/s1

Standard InChI Key:  UTRPJZSEFDCNJC-VSGBNLITSA-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: 798.01

Molecular Weight (Monoisotopic): 797.5137

AlogP: 0.00

#Rotatable Bonds: 27

Polar Surface Area: 319.31

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.98

CX Basic pKa: 12.22

CX LogP: -1.54

CX LogD: -5.92

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.03

Np Likeness Score: -0.49

References

1. Sõrmus T, Lavogina D, Teearu A, Enkvist E, Uri A, Viht K..  (2022)  Construction of Covalent Bisubstrate Inhibitor of Protein Kinase Reacting with Cysteine Residue at Substrate-Binding Site.,  65  (16.0): [PMID:35960538] [10.1021/acs.jmedchem.2c00067]

Source

Source(1):

• Scientific Literature