ID: ALA5075923

Max Phase: Preclinical

Molecular Formula: C50H59N9O7

Molecular Weight: 898.08

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)N[C@H]1CC[C@@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCCCC#Cc6ccc7c(c6)C(=O)N(C6CCC(=O)N(C)C6=O)C7)CC5)cc4OC)nc32)CC1

Standard InChI:  InChI=1S/C50H59N9O7/c1-5-43(60)52-35-15-17-36(18-16-35)59-46(63)27-32(2)39-30-51-50(54-47(39)59)53-40-20-19-37(29-42(40)66-4)56-23-25-57(26-24-56)45(62)12-10-8-6-7-9-11-33-13-14-34-31-58(48(64)38(34)28-33)41-21-22-44(61)55(3)49(41)65/h13-14,19-20,27-30,35-36,41H,5-8,10,12,15-18,21-26,31H2,1-4H3,(H,52,60)(H,51,53,54)/t35-,36+,41?

Standard InChI Key:  XJFQBVRTCDFDKM-DJZOIZPXSA-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: 898.08

Molecular Weight (Monoisotopic): 897.4537

AlogP: 5.62

#Rotatable Bonds: 13

Polar Surface Area: 179.38

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.73

CX Basic pKa: 3.29

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 66

QED Weighted: 0.10

Np Likeness Score: -0.84

References

1. Lu J, Huang Y, Huang J, He R, Huang M, Lu X, Xu Y, Zhou F, Zhang Z, Ding K..  (2022)  Discovery of the First Examples of Threonine Tyrosine Kinase PROTAC Degraders.,  65  (3.0): [PMID:35084180] [10.1021/acs.jmedchem.1c01768]

Source

Source(1):

• Scientific Literature