(6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42S,45S)-42-((1H-imidazol-5-yl)methyl)-1,6-diamino-39-(2-amino-2-oxoethyl)-15,18,24,33,36-pentakis(3-guanidinopropyl)-12,30-bis(4-hydroxybenzyl)-1-imino-9,27-diisobutyl-46-methyl-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecaoxo-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaazaheptatetracontane-45-carboxylic acid

ID: ALA3753868

PubChem CID: 127036765

Max Phase: Preclinical

Molecular Formula: C83H139N35O18

Molecular Weight: 1915.25

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)O)C(C)C

Standard InChI:  InChI=1S/C83H139N35O18/c1-42(2)33-56(112-65(123)50(84)13-7-27-99-78(86)87)71(129)114-58(35-45-19-23-48(119)24-20-45)73(131)110-53(16-10-30-102-81(92)93)68(126)108-51(14-8-28-100-79(88)89)66(124)105-40-63(122)107-52(15-9-29-101-80(90)91)67(125)113-57(34-43(3)4)72(130)115-59(36-46-21-25-49(120)26-22-46)74(132)111-54(17-11-31-103-82(94)95)69(127)109-55(18-12-32-104-83(96)97)70(128)117-61(38-62(85)121)75(133)116-60(37-47-39-98-41-106-47)76(134)118-64(44(5)6)77(135)136/h19-26,39,41-44,50-61,64,119-120H,7-18,27-38,40,84H2,1-6H3,(H2,85,121)(H,98,106)(H,105,124)(H,107,122)(H,108,126)(H,109,127)(H,110,131)(H,111,132)(H,112,123)(H,113,125)(H,114,129)(H,115,130)(H,116,133)(H,117,128)(H,118,134)(H,135,136)(H4,86,87,99)(H4,88,89,100)(H4,90,91,101)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1

Standard InChI Key:  JPKJQIGOUHMKCY-IJCISTGUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3753868

   ---

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: 1915.25

Molecular Weight (Monoisotopic): 1914.1037

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. Kumari G, Serra A, Shin J, Nguyen PQ, Sze SK, Yoon HS, Tam JP..  (2015)  Cysteine-Rich Peptide Family with Unusual Disulfide Connectivity from Jasminum sambac.,  78  (11): [PMID:26555361] [10.1021/acs.jnatprod.5b00762]

Source

Source(1):

• Scientific Literature