ID: ALA5270491

Max Phase: Preclinical

Molecular Formula: C50H58N8O11

Molecular Weight: 947.06

Representations

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)CCCCCCOCCOCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1

Standard InChI:  InChI=1S/C50H58N8O11/c51-46-44-45(34-16-18-37(19-17-34)69-36-11-4-3-5-12-36)55-58(47(44)53-33-52-46)35-10-9-22-56(32-35)42(60)15-6-1-2-7-23-64-24-25-65-26-27-66-28-29-67-30-31-68-40-14-8-13-38-43(40)50(63)57(49(38)62)39-20-21-41(59)54-48(39)61/h3-5,8,11-14,16-19,33,35,39H,1-2,6-7,9-10,15,20-32H2,(H2,51,52,53)(H,54,59,61)/t35-,39?/m1/s1

Standard InChI Key:  QSLUWEWRUWTRBT-QQKHLPPFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 947.06

Molecular Weight (Monoisotopic): 946.4225

AlogP: 5.53

#Rotatable Bonds: 25

Polar Surface Area: 228.86

Molecular Species: NEUTRAL

HBA: 16

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: 4.06

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 5

Heavy Atoms: 69

QED Weighted: 0.05

Np Likeness Score: -0.64

References

1. Yan J, Li T, Miao Z, Wang P, Sheng C, Zhuang C..  (2022)  Homobivalent, Trivalent, and Covalent PROTACs: Emerging Strategies for Protein Degradation.,  65  (13.0): [PMID:35763424] [10.1021/acs.jmedchem.2c00728]

Source

Source(1):

• Scientific Literature