ID: ALA4216206

Max Phase: Preclinical

Molecular Formula: C41H72N8O9

Molecular Weight: 821.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)[C@@H](C)CC

Standard InChI:  InChI=1S/C41H72N8O9/c1-12-25(7)33(45-37(54)32-17-14-18-48(32)40(57)29(21-24(5)6)42-27(9)51)38(55)44-30(22-50)35(52)46-34(26(8)13-2)41(58)49-19-15-16-31(49)36(53)43-28(20-23(3)4)39(56)47(10)11/h23-26,28-34,50H,12-22H2,1-11H3,(H,42,51)(H,43,53)(H,44,55)(H,45,54)(H,46,52)/t25-,26-,28-,29-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  UVVWKHNVNZMJPK-RYWOMTJGSA-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: 821.07

Molecular Weight (Monoisotopic): 820.5422

AlogP: 0.68

#Rotatable Bonds: 21

Polar Surface Area: 226.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.65

CX Basic pKa:

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.13

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