ID: ALA5174535

Max Phase: Preclinical

Molecular Formula: C50H83FN18O9

Molecular Weight: 1099.33

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(=O)NCC(=O)CF

Standard InChI:  InChI=1S/C50H83FN18O9/c1-3-32(2)42(48(78)61-30-33(70)29-51)67-40(73)19-18-39(72)65-37(47(77)66-35(43(52)75)14-11-22-59-49(53)54)13-9-10-21-58-46(76)36(15-12-23-60-50(55)56)64-38(71)16-7-5-4-6-8-17-41(74)68-25-27-69(28-26-68)45-34-20-24-57-44(34)62-31-63-45/h20,24,31-32,35-37,42H,3-19,21-23,25-30H2,1-2H3,(H2,52,75)(H,58,76)(H,61,78)(H,64,71)(H,65,72)(H,66,77)(H,67,73)(H4,53,54,59)(H4,55,56,60)(H,57,62,63)/t32-,35+,36+,37-,42-/m0/s1

Standard InChI Key:  TZRLLCDNKOSPGK-BTRGJUCVSA-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: 1099.33

Molecular Weight (Monoisotopic): 1098.6574

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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