(S)-1-((S)-2-acetamido-4-methylpentanoyl)-N-((2S,3S)-1-((S)-1-((S)-1-((S)-2-((S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide

ID: ALA4217882

PubChem CID: 145974994

Max Phase: Preclinical

Molecular Formula: C46H71N9O9

Molecular Weight: 894.13

Molecule Type: Small molecule

Names and Identifiers

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](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C

Standard InChI:  InChI=1S/C46H71N9O9/c1-10-28(6)39(52-42(60)38-18-14-20-55(38)45(63)34(22-27(4)5)48-29(7)57)43(61)51-36(25-56)40(58)49-35(23-30-24-47-32-16-12-11-15-31(30)32)46(64)54-19-13-17-37(54)41(59)50-33(21-26(2)3)44(62)53(8)9/h11-12,15-16,24,26-28,33-39,47,56H,10,13-14,17-23,25H2,1-9H3,(H,48,57)(H,49,58)(H,50,59)(H,51,61)(H,52,60)/t28-,33-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  GZSANHPVWZFCSI-PJKCPVONSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4217882

   ---

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

Calculated Properties

Molecular Weight: 894.13

Molecular Weight (Monoisotopic): 893.5375

AlogP: 1.36

#Rotatable Bonds: 21

Polar Surface Area: 242.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.63

CX Basic pKa: ┄

CX LogP: 0.76

CX LogD: 0.76

Aromatic Rings: 2

Heavy Atoms: 64

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