ID: ALA5172486

Max Phase: Preclinical

Molecular Formula: C44H71FN14O8

Molecular Weight: 943.14

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(N)=O)C(=O)NCC(=O)CF

Standard InChI:  InChI=1S/C44H71FN14O8/c1-3-29(2)38(43(67)52-27-30(60)26-45)57-36(63)17-16-35(62)55-32(39(46)65)12-9-10-19-50-42(66)33(13-11-20-51-44(47)48)56-34(61)14-7-5-4-6-8-15-37(64)58-22-24-59(25-23-58)41-31-18-21-49-40(31)53-28-54-41/h18,21,28-29,32-33,38H,3-17,19-20,22-27H2,1-2H3,(H2,46,65)(H,50,66)(H,52,67)(H,55,62)(H,56,61)(H,57,63)(H4,47,48,51)(H,49,53,54)/t29-,32-,33+,38-/m0/s1

Standard InChI Key:  BKUXEGWWVRSBEO-TVBSMLCFSA-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: 943.14

Molecular Weight (Monoisotopic): 942.5563

AlogP: 0.31

#Rotatable Bonds: 32

Polar Surface Area: 332.68

Molecular Species: BASE

HBA: 12

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.00

CX Basic pKa: 11.86

CX LogP: -1.25

CX LogD: -3.30

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.03

Np Likeness Score: -0.45

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