(1R,3R)-1-(2-fluoro-4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)phenyl)-3-methyl-2-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

ID: ALA4877968

Chembl Id: CHEMBL4877968

PubChem CID: 121411075

Max Phase: Preclinical

Molecular Formula: C25H29F2N3O3S

Molecular Weight: 489.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2F)N1S(C)(=O)=O

Standard InChI:  InChI=1S/C25H29F2N3O3S/c1-16-11-21-19-5-3-4-6-23(19)28-24(21)25(30(16)34(2,31)32)20-8-7-18(12-22(20)27)33-10-9-29-14-17(13-26)15-29/h3-8,12,16-17,25,28H,9-11,13-15H2,1-2H3/t16-,25-/m1/s1

Standard InChI Key:  DLVPQVIQBVJNHS-PUAOIOHZSA-N

Alternative Forms

1. Parent:

   

   ALA4877968

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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: 489.59

Molecular Weight (Monoisotopic): 489.1898

AlogP: 3.88

#Rotatable Bonds: 7

Polar Surface Area: 65.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.63

CX LogP: 2.98

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -0.73

References

1. Zbieg JR, Liang J, Li J, Blake RA, Chang J, Friedman L, Goodacre S, Hartman SJ, Rei Ingalla E, Kiefer JR, Kleinheinz T, Labadie S, Lai T, Liao J, McLean N, Metcalfe C, Mody V, Nannini M, Ortwine DF, Ran Y, Ray N, Roussel F, Sambrone A, Sampath D, Vinogradova M, Wai J, Wang T, Yeap K, Zhang B, Zheng X, Zhong Y, Wang X..  (2021)  Discovery of GNE-502 as an orally bioavailable and potent degrader for estrogen receptor positive breast cancer.,  50  [PMID:34425201] [10.1016/j.bmcl.2021.128335]

Source

Source(1):

• Scientific Literature