ID: ALA5208126

Max Phase: Preclinical

Molecular Formula: C52H60ClN9O6S2

Molecular Weight: 1006.70

Representations

Canonical SMILES:  Cc1ccc(C(=O)N(CCCNC(=O)CCOCCN2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1

Standard InChI:  InChI=1S/C52H60ClN9O6S2/c1-37(2)48(49-58-46-33-42(53)16-21-45(46)51(65)62(49)36-39-9-5-4-6-10-39)61(50(64)41-14-12-38(3)13-15-41)25-8-24-55-47(63)22-31-68-32-30-59-26-28-60(29-27-59)70(66,67)44-19-17-43(18-20-44)57-52(69)56-35-40-11-7-23-54-34-40/h4-7,9-21,23,33-34,37,48H,8,22,24-32,35-36H2,1-3H3,(H,55,63)(H2,56,57,69)/t48-/m1/s1

Standard InChI Key:  WKYKGMDMGSILTF-QSCHNALKSA-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: 1006.70

Molecular Weight (Monoisotopic): 1005.3797

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. Dong G, Wu Y, Cheng J, Chen L, Liu R, Ding Y, Wu S, Ma J, Sheng C..  (2022)  Ispinesib as an Effective Warhead for the Design of Autophagosome-Tethering Chimeras: Discovery of Potent Degraders of Nicotinamide Phosphoribosyltransferase (NAMPT).,  65  (11.0): [PMID:35588495] [10.1021/acs.jmedchem.1c02001]

Source

Source(1):

• Scientific Literature