2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-4-yl)thioureido)-6-((S)-4-(2-(4-(dimethylamino)phenyl)acetamido)-5-oxo-5-(2-(pyrrolidin-1-yl)benzylamino)pentanamido)hexanoic acid

ID: ALA4758295

PubChem CID: 162657084

Max Phase: Preclinical

Molecular Formula: C53H57N7O10S

Molecular Weight: 984.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(CC(=O)N[C@@H](CCC(=O)NCCCCC(NC(=S)Nc2cccc3c2C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)C(=O)NCc2ccccc2N2CCCC2)cc1

Standard InChI:  InChI=1S/C53H57N7O10S/c1-59(2)34-17-15-32(16-18-34)28-47(64)56-41(49(65)55-31-33-10-3-4-14-43(33)60-26-7-8-27-60)23-24-46(63)54-25-6-5-12-42(50(66)67)58-52(71)57-40-13-9-11-39-48(40)51(68)70-53(39)37-21-19-35(61)29-44(37)69-45-30-36(62)20-22-38(45)53/h3-4,9-11,13-22,29-30,41-42,61-62H,5-8,12,23-28,31H2,1-2H3,(H,54,63)(H,55,65)(H,56,64)(H,66,67)(H2,57,58,71)/t41-,42?/m0/s1

Standard InChI Key:  CIIVZWPKZDSEKI-DYJLHVNUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4758295

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 984.14

Molecular Weight (Monoisotopic): 983.3888

AlogP: 6.18

#Rotatable Bonds: 19

Polar Surface Area: 231.13

Molecular Species: ACID

HBA: 12

HBD: 8

#RO5 Violations: 4

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.34

CX Basic pKa: 5.01

CX LogP: 5.12

CX LogD: 3.58

Aromatic Rings: 5

Heavy Atoms: 71

QED Weighted: 0.03

Np Likeness Score: -0.47

References

1. Catalano M, Bassi G, Rotondi G, Khettabi L, Dichiara M, Murer P, Scheuermann J, Soler-Lopez M, Neri D..  (2021)  Discovery, affinity maturation and multimerization of small molecule ligands against human tyrosinase and tyrosinase-related protein 1.,  12  (3.0): [PMID:34041485] [10.1039/D0MD00310G]

Source

Source(1):

• Scientific Literature