ID: ALA5188777

Max Phase: Preclinical

Molecular Formula: C62H108N26O11

Molecular Weight: 1393.72

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](CCCNC(=N)N)C(N)=O)C(=O)NCC(C)=O

Standard InChI:  InChI=1S/C62H108N26O11/c1-4-38(2)50(58(99)78-36-39(3)89)86-48(92)24-23-47(91)82-43(55(96)84-45(20-15-30-77-62(70)71)57(98)85-44(19-14-29-76-61(68)69)56(97)83-41(51(63)94)17-12-27-74-59(64)65)16-10-11-26-73-54(95)42(18-13-28-75-60(66)67)81-46(90)21-8-6-5-7-9-22-49(93)87-32-34-88(35-33-87)53-40-25-31-72-52(40)79-37-80-53/h25,31,37-38,41-45,50H,4-24,26-30,32-36H2,1-3H3,(H2,63,94)(H,73,95)(H,78,99)(H,81,90)(H,82,91)(H,83,97)(H,84,96)(H,85,98)(H,86,92)(H4,64,65,74)(H4,66,67,75)(H4,68,69,76)(H4,70,71,77)(H,72,79,80)/t38-,41+,42+,43-,44+,45+,50-/m0/s1

Standard InChI Key:  WVZDLFKRCIBCMH-HNMGLUSTSA-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: 1393.72

Molecular Weight (Monoisotopic): 1392.8691

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