ID: ALA4216170

Max Phase: Preclinical

Molecular Formula: C45H69N9O6

Molecular Weight: 832.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1C(C)C)C(C)C

Standard InChI:  InChI=1S/C45H69N9O6/c1-27(2)23-33(47-30(7)55)44(59)53-22-14-20-38(53)42(57)51-39(28(3)4)43(58)50-35(25-46)41(56)49-34(24-31-15-11-12-16-31)45(60)52-21-13-19-37(52)40-48-36(26-54(40)29(5)6)32-17-9-8-10-18-32/h8-10,17-18,26-29,31,33-35,37-39H,11-16,19-25,46H2,1-7H3,(H,47,55)(H,49,56)(H,50,58)(H,51,57)/t33-,34-,35-,37-,38-,39-/m0/s1

Standard InChI Key:  KQZVAZQBTCAOFN-NCDLOLNQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 832.10

Molecular Weight (Monoisotopic): 831.5371

AlogP: 3.99

#Rotatable Bonds: 18

Polar Surface Area: 200.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.84

CX Basic pKa: 8.09

CX LogP: 3.00

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.15

Np Likeness Score: -0.39

References

1. Du L, Grigsby SM, Yao A, Chang Y, Johnson G, Sun H, Nikolovska-Coleska Z..  (2018)  Peptidomimetics for Targeting Protein-Protein Interactions between DOT1L and MLL Oncofusion Proteins AF9 and ENL.,  9  (9): [PMID:30258537] [10.1021/acsmedchemlett.8b00175]

Source

Source(1):

• Scientific Literature