2-(2,6-dioxopiperidin-3-yl)-4-(2-(2-(5-(((3S,8R,10S,13S,14S,17S)-17-(isoquinolin-7-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)(methyl)amino)pentyloxy)ethoxy)ethylamino)isoindoline-1,3-dione

ID: ALA4165692

PubChem CID: 145953305

Max Phase: Preclinical

Molecular Formula: C51H67N5O6

Molecular Weight: 846.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@H]32)C1

Standard InChI:  InChI=1S/C51H67N5O6/c1-50-21-18-37(31-36(50)12-13-38-41-15-14-40(51(41,2)22-19-42(38)50)34-11-10-33-20-23-52-32-35(33)30-34)55(3)25-5-4-6-26-61-28-29-62-27-24-53-43-9-7-8-39-46(43)49(60)56(48(39)59)44-16-17-45(57)54-47(44)58/h7-11,20,23,30,32,36-38,40-42,44,53H,4-6,12-19,21-22,24-29,31H2,1-3H3,(H,54,57,58)/t36-,37-,38-,40+,41-,42-,44?,50-,51+/m0/s1

Standard InChI Key:  RLJBAWGQXHTVJB-CTXKIZFWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4165692

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 846.13

Molecular Weight (Monoisotopic): 845.5091

AlogP: 8.38

#Rotatable Bonds: 16

Polar Surface Area: 130.17

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.65

CX Basic pKa: 10.70

CX LogP: 6.94

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.11

Np Likeness Score: 0.26

References

1. Hatcher JM, Wang ES, Johannessen L, Kwiatkowski N, Sim T, Gray NS..  (2018)  Development of Highly Potent and Selective Steroidal Inhibitors and Degraders of CDK8.,  9  (6): [PMID:29937979] [10.1021/acsmedchemlett.8b00011]

Source

Source(1):

• Scientific Literature