1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-yl)-3-(4-((9S,12S,15S,18S)-12,15,18-tris(3-guanidinopropyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octaazacyclotriacontan-9-yl)butyl)thiourea

ID: ALA5089476

PubChem CID: 166634652

Max Phase: Preclinical

Molecular Formula: C57H79N19O15S

Molecular Weight: 1302.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C57H79N19O15S/c58-53(59)65-17-3-7-39-49(84)75-41(9-5-19-67-55(62)63)51(86)76-40(8-4-18-66-54(60)61)50(85)74-38(48(83)64-20-21-88-22-23-89-30-47(82)71-28-45(80)69-27-44(79)70-29-46(81)73-39)6-1-2-16-68-56(92)72-31-10-13-35-34(24-31)52(87)91-57(35)36-14-11-32(77)25-42(36)90-43-26-33(78)12-15-37(43)57/h10-15,24-26,38-41,77-78H,1-9,16-23,27-30H2,(H,64,83)(H,69,80)(H,70,79)(H,71,82)(H,73,81)(H,74,85)(H,75,84)(H,76,86)(H4,58,59,65)(H4,60,61,66)(H4,62,63,67)(H2,68,72,92)/t38-,39-,40-,41-/m0/s1

Standard InChI Key:  SAUHJPMBBTYCLH-MFDNGWNGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5089476

   ---

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: 1302.44

Molecular Weight (Monoisotopic): 1301.5724

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. Raju M, Kavarthapu R, Anbazhagan R, Hassan SA, Dufau ML..  (2021)  Blockade of GRTH/DDX25 Phosphorylation by Cyclic Peptides Provides an Avenue for Developing a Nonhormonal Male Contraceptive.,  64  (19.0): [PMID:34601876] [10.1021/acs.jmedchem.1c01201]

Source

Source(1):

• Scientific Literature