4-(3-cyclopropyl-1-ethyl-1H-pyrazol-5-ylamino)-7-(3,5-dimethylisoxazol-4-yl)-N-(3-(2-(2-(3-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-ylamino)propoxy)ethoxy)ethoxy)propyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide

ID: ALA4476128

PubChem CID: 132025506

Max Phase: Preclinical

Molecular Formula: C48H57N11O9

Molecular Weight: 932.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCOCCOCCOCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12

Standard InChI:  InChI=1S/C48H57N11O9/c1-5-59-39(25-35(56-59)29-11-12-29)52-44-42-31-24-38(64-4)32(41-27(2)57-68-28(41)3)23-36(31)51-43(42)54-45(55-44)47(62)50-16-8-18-66-20-22-67-21-19-65-17-7-15-49-34-10-6-9-30-33(34)26-58(48(30)63)37-13-14-40(60)53-46(37)61/h6,9-10,23-25,29,37,49H,5,7-8,11-22,26H2,1-4H3,(H,50,62)(H,53,60,61)(H2,51,52,54,55)

Standard InChI Key:  NRHHESCIWXZIFS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476128

   ---

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: 932.05

Molecular Weight (Monoisotopic): 931.4341

AlogP: 5.66

#Rotatable Bonds: 23

Polar Surface Area: 241.98

Molecular Species: NEUTRAL

HBA: 16

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.37

CX Basic pKa: 4.45

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 6

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: -0.73

References

1. Duan Y, Guan Y, Qin W, Zhai X, Yu B, Liu H..  (2018)  Targeting Brd4 for cancer therapy: inhibitors and degraders.,  9  (11): [PMID:30542529] [10.1039/C8MD00198G]

Source

Source(1):

• Scientific Literature