(S)-3-[(2S,3S)-2-((S)-2-{(S)-2-[4-(4-dimethylamino-phenylazo)-benzoylamino]-5-guanidino-pentanoylamino}-5-guanidino-pentanoylamino)-3-methyl-pentanoylamino]-N-[2-(5-sulfo-naphthalen-1-ylamino)-ethyl]-succinamic acid

ID: ALA257527

PubChem CID: 44454220

Max Phase: Preclinical

Molecular Formula: C49H67N15O10S

Molecular Weight: 1058.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12

Standard InChI:  InChI=1S/C49H67N15O10S/c1-5-29(2)42(47(71)60-39(28-41(65)66)44(68)55-27-26-54-36-12-6-11-35-34(36)10-7-15-40(35)75(72,73)74)61-46(70)38(14-9-25-57-49(52)53)59-45(69)37(13-8-24-56-48(50)51)58-43(67)30-16-18-31(19-17-30)62-63-32-20-22-33(23-21-32)64(3)4/h6-7,10-12,15-23,29,37-39,42,54H,5,8-9,13-14,24-28H2,1-4H3,(H,55,68)(H,58,67)(H,59,69)(H,60,71)(H,61,70)(H,65,66)(H4,50,51,56)(H4,52,53,57)(H,72,73,74)/b63-62+/t29-,37-,38-,39-,42-/m0/s1

Standard InChI Key:  CPAWEXUWSPZFPP-NTLLZDLGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA257527

   (3S)-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamin

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: 1058.24

Molecular Weight (Monoisotopic): 1057.4916

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Agarkov A, Chauhan S, Lory PJ, Gilbertson SR, Motin VL..  (2008)  Substrate specificity and screening of the integral membrane protease Pla.,  18  (1): [PMID:17981463] [10.1016/j.bmcl.2007.09.104]

Source

Source(1):

• Scientific Literature