(R)-N-(1-(3-Benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl)-N-(3-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)propyl)-4-methylbenzamide

ID: ALA5180355

Chembl Id: CHEMBL5180355

PubChem CID: 168273340

Max Phase: Preclinical

Molecular Formula: C51H44ClN5O7S

Molecular Weight: 906.46

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)N(CCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1

Standard InChI:  InChI=1S/C51H44ClN5O7S/c1-29(2)45(46-55-42-24-33(52)14-18-37(42)48(61)57(46)28-31-8-5-4-6-9-31)56(47(60)32-12-10-30(3)11-13-32)23-7-22-53-50(65)54-34-15-19-39-38(25-34)49(62)64-51(39)40-20-16-35(58)26-43(40)63-44-27-36(59)17-21-41(44)51/h4-6,8-21,24-27,29,45,58-59H,7,22-23,28H2,1-3H3,(H2,53,54,65)/t45-/m1/s1

Standard InChI Key:  MGHOAUIEGCGYIV-WBVITSLISA-N

Alternative Forms

1. Parent:

   

   ALA5180355

   ---

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

Calculated Properties

Molecular Weight: 906.46

Molecular Weight (Monoisotopic): 905.2650

AlogP: 9.60

#Rotatable Bonds: 11

Polar Surface Area: 155.25

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.72

CX Basic pKa: 3.80

CX LogP: 10.05

CX LogD: 10.03

Aromatic Rings: 7

Heavy Atoms: 65

QED Weighted: 0.06

Np Likeness Score: -0.87

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