ID: ALA4216416

Max Phase: Preclinical

Molecular Formula: C43H75N9O8

Molecular Weight: 846.13

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](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C

Standard InChI:  InChI=1S/C43H75N9O8/c1-10-27(6)36(49-39(56)35-18-14-20-52(35)42(59)31(22-26(4)5)45-28(7)53)40(57)48-33(24-44)37(54)46-32(23-29-15-11-12-16-29)43(60)51-19-13-17-34(51)38(55)47-30(21-25(2)3)41(58)50(8)9/h25-27,29-36H,10-24,44H2,1-9H3,(H,45,53)(H,46,54)(H,47,55)(H,48,57)(H,49,56)/t27-,30-,31-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  OZMVXMXDHRNIGU-YADAZJFLSA-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: 846.13

Molecular Weight (Monoisotopic): 845.5739

AlogP: 1.18

#Rotatable Bonds: 21

Polar Surface Area: 232.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.74

CX Basic pKa: 8.09

CX LogP: 0.57

CX LogD: -0.20

Aromatic Rings: 0

Heavy Atoms: 60

QED Weighted: 0.10

Np Likeness Score: -0.20

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