(S)-2-((S)-2-((S)-2-acetamido-5-guanidinopentanamido)-4-methylpentanamido)-N-((S)-1-((S)-1-((S)-1-formamido-5-guanidino-1-oxopentan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-yl)-4,4-dimethylpentanamide

ID: ALA4244153

PubChem CID: 145985971

Max Phase: Preclinical

Molecular Formula: C37H69N13O8

Molecular Weight: 824.04

Molecule Type: Small molecule

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)NC=O

Standard InChI:  InChI=1S/C37H69N13O8/c1-20(2)16-26(32(56)45-22(5)29(53)47-24(30(54)44-19-51)12-10-14-42-35(38)39)49-34(58)28(18-37(7,8)9)50-33(57)27(17-21(3)4)48-31(55)25(46-23(6)52)13-11-15-43-36(40)41/h19-22,24-28H,10-18H2,1-9H3,(H,45,56)(H,46,52)(H,47,53)(H,48,55)(H,49,58)(H,50,57)(H4,38,39,42)(H4,40,41,43)(H,44,51,54)/t22-,24-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  ZFILMFKMVKPBNS-LSXSSXCESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4244153

   ---

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: 824.04

Molecular Weight (Monoisotopic): 823.5392

AlogP: -1.74

#Rotatable Bonds: 26

Polar Surface Area: 344.57

Molecular Species: BASE

HBA: 10

HBD: 13

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.38

CX Basic pKa: 11.59

CX LogP: -3.01

CX LogD: -6.89

Aromatic Rings: ┄

Heavy Atoms: 58

QED Weighted: 0.02

Np Likeness Score: 0.14

References

1. Iyer A, Xu W, Reid RC, Fairlie DP..  (2018)  Chemical Approaches to Modulating Complement-Mediated Diseases.,  61  (8): [PMID:28977749] [10.1021/acs.jmedchem.7b00882]

Source

Source(1):

• Scientific Literature