DABCYL-Arg-Arg-Ile-Asn-Arg-Glu(EDANS)-NH2

ID: ALA271857

PubChem CID: 44455481

Max Phase: Preclinical

Molecular Formula: C60H88N22O12S

Molecular Weight: 1341.57

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(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(N)=O

Standard InChI:  InChI=1S/C60H88N22O12S/c1-5-34(2)50(79-55(89)45(16-10-30-73-60(67)68)76-54(88)43(14-8-28-71-58(63)64)75-52(86)35-18-20-36(21-19-35)80-81-37-22-24-38(25-23-37)82(3)4)57(91)78-46(33-48(61)83)56(90)77-44(15-9-29-72-59(65)66)53(87)74-42(51(62)85)26-27-49(84)70-32-31-69-41-13-6-12-40-39(41)11-7-17-47(40)95(92,93)94/h6-7,11-13,17-25,34,42-46,50,69H,5,8-10,14-16,26-33H2,1-4H3,(H2,61,83)(H2,62,85)(H,70,84)(H,74,87)(H,75,86)(H,76,88)(H,77,90)(H,78,91)(H,79,89)(H4,63,64,71)(H4,65,66,72)(H4,67,68,73)(H,92,93,94)/b81-80+/t34-,42-,43-,44-,45-,46-,50-/m0/s1

Standard InChI Key:  LDANFLKXHOVTLR-RYTKLIEQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA271857

   5-[2-[[(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(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-oxobutan

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: 1341.57

Molecular Weight (Monoisotopic): 1340.6673

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