6-amino-N-((S)-1-(2-(N-((S)-1,6-diamino-1-oxohexan-2-yl)-5-guanidinopentanamido)ethylamino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-N-((5S,11S)-5-(3-guanidinopropyl)-11-((R)-1-hydroxyethyl)-6-(3-mercaptopropanoyl)-4,10,13-trioxo-17-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-3,6,9,12-tetraazaheptadecyl)hexanamide

ID: ALA4536333

PubChem CID: 134814642

Max Phase: Preclinical

Molecular Formula: C53H96N20O10S2

Molecular Weight: 1237.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCCN(C(=O)CCS)[C@@H](CCCNC(=N)N)C(=O)NCCN(C(=O)CCCCCN)[C@@H](Cc1c[nH]cn1)C(=O)NCCN(C(=O)CCCCNC(=N)N)[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C53H96N20O10S2/c1-34(74)45(69-41(75)15-5-4-14-40-46-36(32-85-40)68-53(83)70-46)50(82)64-25-27-72(44(78)18-29-84)38(13-11-22-66-52(59)60)48(80)62-24-28-73(43(77)16-3-2-8-19-54)39(30-35-31-61-33-67-35)49(81)63-23-26-71(37(47(56)79)12-6-9-20-55)42(76)17-7-10-21-65-51(57)58/h31,33-34,36-40,45-46,74,84H,2-30,32,54-55H2,1H3,(H2,56,79)(H,61,67)(H,62,80)(H,63,81)(H,64,82)(H,69,75)(H4,57,58,65)(H4,59,60,66)(H2,68,70,83)/t34-,36+,37+,38+,39+,40+,45+,46+/m1/s1

Standard InChI Key:  UUKFPHCAJAHRIP-RXSSXQJOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4536333

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1237.61

Molecular Weight (Monoisotopic): 1236.7060

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. Nguyen HT, Guégan JP, Poissonnier A, Jouan F, Best D, van de Weghe P, Vacher P, Levoin N, Legembre P, Jean M..  (2019)  Synthesis of peptidomimetics and chemo-biological tools for CD95/PLCγ1 interaction analysis.,  29  (16): [PMID:31301931] [10.1016/j.bmcl.2019.07.006]

Source

Source(1):

• Scientific Literature