ID: ALA4877968

Max Phase: Preclinical

Molecular Formula: C25H29F2N3O3S

Molecular Weight: 489.59

Molecule Type: Unknown

Representations

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

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

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: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

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