ID: ALA4849244

Max Phase: Preclinical

Molecular Formula: C43H56N10O5

Molecular Weight: 792.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](CO)Nc1cc(NCc2ccc(NC(=O)N3CCN(CCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)n2ncc(C(C)C)c2n1

Standard InChI:  InChI=1S/C43H56N10O5/c1-4-31(27-54)46-37-23-38(53-40(48-37)34(25-45-53)28(2)3)44-24-29-12-14-32(15-13-29)47-43(58)51-21-19-50(20-22-51)18-7-5-6-9-30-10-8-11-33-35(30)26-52(42(33)57)36-16-17-39(55)49-41(36)56/h8,10-15,23,25,28,31,36,44,54H,4-7,9,16-22,24,26-27H2,1-3H3,(H,46,48)(H,47,58)(H,49,55,56)/t31-,36?/m0/s1

Standard InChI Key:  YAEBZMQWNHWNAG-BRKUKBBPSA-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: 792.99

Molecular Weight (Monoisotopic): 792.4435

AlogP: 4.97

#Rotatable Bonds: 16

Polar Surface Area: 176.54

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.60

CX Basic pKa: 7.64

CX LogP: 4.19

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.08

Np Likeness Score: -0.76

References

1. Wei D, Wang H, Zeng Q, Wang W, Hao B, Feng X, Wang P, Song N, Kan W, Huang G, Zhou X, Tan M, Zhou Y, Huang R, Li J, Chen XH..  (2021)  Discovery of Potent and Selective CDK9 Degraders for Targeting Transcription Regulation in Triple-Negative Breast Cancer.,  64  (19.0): [PMID:34538051] [10.1021/acs.jmedchem.1c01350]

Source

Source(1):

• Scientific Literature