ID: ALA5200438

Max Phase: Preclinical

Molecular Formula: C102H148FN26O12+

Molecular Weight: 1949.47

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(=O)N[C@H](CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21)C(N)=O)C(=O)NCC(=O)CF

Standard InChI:  InChI=1S/C102H147FN26O12/c1-8-66(2)89(97(141)117-64-69(130)63-103)125-85(134)50-49-84(133)121-75(36-24-26-53-113-93(137)74(37-28-54-114-98(105)106)120-83(132)43-16-10-9-11-18-44-86(135)127-59-61-128(62-60-127)92-72-51-57-112-91(72)118-65-119-92)94(138)123-77(39-30-56-116-100(109)110)96(140)124-76(38-29-55-115-99(107)108)95(139)122-73(90(104)136)35-23-25-52-111-82(131)42-17-13-27-58-129-79-48-46-68-32-20-22-34-71(68)88(79)102(5,6)81(129)41-15-12-14-40-80-101(3,4)87-70-33-21-19-31-67(70)45-47-78(87)126(80)7/h12,14-15,19-22,31-34,40-41,45-48,51,57,65-66,73-77,89H,8-11,13,16-18,23-30,35-39,42-44,49-50,52-56,58-64H2,1-7H3,(H23-,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,131,132,133,134,136,137,138,139,140,141)/p+1/t66-,73+,74+,75-,76+,77+,89-/m0/s1

Standard InChI Key:  QUOPSAQRKGSBOD-ATXGXBFXSA-O

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: 1949.47

Molecular Weight (Monoisotopic): 1948.1749

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