[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-bromobenzoyl)amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(1S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-6-oxo-hexyl]-trimethyl-ammonium

ID: ALA4640937

Chembl Id: CHEMBL4640937

PubChem CID: 156015475

Max Phase: Preclinical

Molecular Formula: C46H64BrN8O9+

Molecular Weight: 952.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(N)=O

Standard InChI:  InChI=1S/C46H63BrN8O9/c1-28(2)24-36(40(48)58)51-46(64)39(27-56)54-43(61)35(14-10-11-23-55(4,5)6)50-45(63)38(26-31-15-21-34(57)22-16-31)52-41(59)29(3)49-44(62)37(25-30-12-8-7-9-13-30)53-42(60)32-17-19-33(47)20-18-32/h7-9,12-13,15-22,28-29,35-39,56H,10-11,14,23-27H2,1-6H3,(H8-,48,49,50,51,52,53,54,57,58,59,60,61,62,63,64)/p+1/t29-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  HCMMROKOKZFBSA-VUIPDPFBSA-O

Alternative Forms

1. Parent:

   

   ALA4640937

   ---

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

Calculated Properties

Molecular Weight: 952.97

Molecular Weight (Monoisotopic): 951.3974

AlogP: 1.58

#Rotatable Bonds: 25

Polar Surface Area: 258.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: -1.89

CX LogD: -1.61

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: 0.06

References

1. Milosevich N, McFarlane J, Gignac MC, Li J, Brown TM, Wilson CR, Devorkin L, Croft CS, Hof R, Paci I, Lum JJ, Hof F..  (2020)  Pan-specific and partially selective dye-labeled peptidic inhibitors of the polycomb paralog proteins.,  28  (1): [PMID:31753799] [10.1016/j.bmc.2019.115176]

Source

Source(1):

• Scientific Literature