ID: ALA4218308

Max Phase: Preclinical

Molecular Formula: C44H70N8O9

Molecular Weight: 855.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C

Standard InChI:  InChI=1S/C44H70N8O9/c1-10-28(6)37(44(61)52-21-15-19-36(52)41(58)47-32(22-26(2)3)42(59)50(8)9)49-39(56)34(25-53)48-38(55)31(24-30-16-12-11-13-17-30)46-40(57)35-18-14-20-51(35)43(60)33(23-27(4)5)45-29(7)54/h11-13,16-17,26-28,31-37,53H,10,14-15,18-25H2,1-9H3,(H,45,54)(H,46,57)(H,47,58)(H,48,55)(H,49,56)/t28-,31-,32-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  MSMRGHNSJWZSIL-RPXHOIECSA-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: 855.09

Molecular Weight (Monoisotopic): 854.5266

AlogP: 0.87

#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: 11.61

CX Basic pKa:

CX LogP: 0.66

CX LogD: 0.66

Aromatic Rings: 1

Heavy Atoms: 61

QED Weighted: 0.10

Np Likeness Score: -0.16

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