ID: ALA5201435

Max Phase: Preclinical

Molecular Formula: C56H96N22O10

Molecular Weight: 1237.53

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(C)=O

Standard InChI:  InChI=1S/C56H96N22O10/c1-4-35(2)46(53(88)69-33-36(3)79)76-44(82)22-21-43(81)73-40(51(86)75-41(18-14-27-68-56(62)63)52(87)74-38(47(57)84)16-12-25-66-54(58)59)15-10-11-24-65-50(85)39(17-13-26-67-55(60)61)72-42(80)19-8-6-5-7-9-20-45(83)77-29-31-78(32-30-77)49-37-23-28-64-48(37)70-34-71-49/h23,28,34-35,38-41,46H,4-22,24-27,29-33H2,1-3H3,(H2,57,84)(H,65,85)(H,69,88)(H,72,80)(H,73,81)(H,74,87)(H,75,86)(H,76,82)(H4,58,59,66)(H4,60,61,67)(H4,62,63,68)(H,64,70,71)/t35-,38+,39+,40-,41+,46-/m0/s1

Standard InChI Key:  TURTYWRBJHWUDZ-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: 1237.53

Molecular Weight (Monoisotopic): 1236.7680

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