(6S,9S,12S,15S,18S,21S)-21-acetamido-1,26-diamino-1,26-diimino-12,18-diisobutyl-9-methyl-15-neopentyl-8,11,14,17,20-pentaoxo-2,7,10,13,16,19,25-heptaazahexacosane-6-carboxylic acid

ID: ALA1089597

PubChem CID: 46883596

Product Number: S609296, Order Now?

Max Phase: Preclinical

Molecular Formula: C36H68N12O8

Molecular Weight: 797.02

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C36H68N12O8/c1-19(2)16-25(30(52)43-21(5)28(50)45-24(33(55)56)13-11-15-42-35(39)40)47-32(54)27(18-36(7,8)9)48-31(53)26(17-20(3)4)46-29(51)23(44-22(6)49)12-10-14-41-34(37)38/h19-21,23-27H,10-18H2,1-9H3,(H,43,52)(H,44,49)(H,45,50)(H,46,51)(H,47,54)(H,48,53)(H,55,56)(H4,37,38,41)(H4,39,40,42)/t21-,23-,24-,25-,26-,27-/m0/s1

Standard InChI Key:  VIJSPAIQWVPKQZ-BLECARSGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1089597

   (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 797.02

Molecular Weight (Monoisotopic): 796.5283

AlogP: -0.93

#Rotatable Bonds: 25

Polar Surface Area: 335.70

Molecular Species: ZWITTERION

HBA: 9

HBD: 13

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.94

CX Basic pKa: 11.68

CX LogP: -3.34

CX LogD: -5.26

Aromatic Rings: ┄

Heavy Atoms: 56

QED Weighted: 0.03

Np Likeness Score: 0.08

References

1. Ruiz-Gómez G, Lim J, Halili MA, Le GT, Madala PK, Abbenante G, Fairlie DP..  (2009)  Structure-activity relationships for substrate-based inhibitors of human complement factor B.,  52  (19): [PMID:19743866] [10.1021/jm900781m]

Source

Source(1):

• Scientific Literature