ID: ALA5179794

Max Phase: Preclinical

Molecular Formula: C56H95FN22O10

Molecular Weight: 1255.52

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(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(=O)NCC(=O)CF

Standard InChI:  InChI=1S/C56H95FN22O10/c1-3-35(2)46(53(89)70-33-36(80)32-57)77-44(83)21-20-43(82)74-40(51(87)76-41(17-13-26-69-56(63)64)52(88)75-38(47(58)85)15-11-24-67-54(59)60)14-9-10-23-66-50(86)39(16-12-25-68-55(61)62)73-42(81)18-7-5-4-6-8-19-45(84)78-28-30-79(31-29-78)49-37-22-27-65-48(37)71-34-72-49/h22,27,34-35,38-41,46H,3-21,23-26,28-33H2,1-2H3,(H2,58,85)(H,66,86)(H,70,89)(H,73,81)(H,74,82)(H,75,88)(H,76,87)(H,77,83)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)(H,65,71,72)/t35-,38+,39+,40-,41+,46-/m0/s1

Standard InChI Key:  WYHDFSAXUNSCJZ-WDMGAOPMSA-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: 1255.52

Molecular Weight (Monoisotopic): 1254.7586

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