(2S,4R)-1-((S)-2-(2-(3-(2-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy)ethoxy)propoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4581069

Chembl Id: CHEMBL4581069

PubChem CID: 138693350

Max Phase: Preclinical

Molecular Formula: C51H63F3N6O7S

Molecular Weight: 961.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C51H63F3N6O7S/c1-30-21-37-36-11-8-9-12-40(36)57-44(37)45(60(30)28-51(6,7)54)43-38(52)23-35(24-39(43)53)67-20-19-65-17-10-18-66-27-42(62)58-47(50(3,4)5)49(64)59-26-34(61)22-41(59)48(63)55-25-32-13-15-33(16-14-32)46-31(2)56-29-68-46/h8-9,11-16,23-24,29-30,34,41,45,47,57,61H,10,17-22,25-28H2,1-7H3,(H,55,63)(H,58,62)/t30-,34-,41+,45-,47-/m1/s1

Standard InChI Key:  WNJYGPJDJPCRJH-GSXDKGEZSA-N

Alternative Forms

1. Parent:

   

   ALA4581069

   ---

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: 961.16

Molecular Weight (Monoisotopic): 960.4431

AlogP: 7.57

#Rotatable Bonds: 19

Polar Surface Area: 158.35

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.18

CX Basic pKa: 4.40

CX LogP: 5.54

CX LogD: 5.54

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: -0.54

References

1. Kargbo RB..  (2019)  PROTAC-Mediated Degradation of Estrogen Receptor in the Treatment of Cancer.,  10  (10): [PMID:31620216] [10.1021/acsmedchemlett.9b00397]

Source

Source(1):

• Scientific Literature