1-(4-((9S,12S,15S,18S,24S,27S)-27-benzyl-12,15,18-tris(3-guanidinopropyl)-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octaazacyclotriacontan-9-yl)butyl)-3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-yl)thiourea

ID: ALA5083755

PubChem CID: 166630112

Max Phase: Preclinical

Molecular Formula: C75H93N19O15S

Molecular Weight: 1532.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=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/C75H93N19O15S/c76-71(77)83-28-8-16-55-66(101)92-57(18-10-30-85-73(80)81)68(103)93-56(17-9-29-84-72(78)79)67(102)91-54(15-6-7-27-86-74(110)88-47-21-24-51-50(38-47)70(105)109-75(51)52-25-22-48(95)39-60(52)108-61-40-49(96)23-26-53(61)75)64(99)82-31-32-106-33-34-107-42-63(98)90-59(36-43-11-2-1-3-12-43)69(104)94-58(65(100)87-41-62(97)89-55)37-44-19-20-45-13-4-5-14-46(45)35-44/h1-5,11-14,19-26,35,38-40,54-59,95-96H,6-10,15-18,27-34,36-37,41-42H2,(H,82,99)(H,87,100)(H,89,97)(H,90,98)(H,91,102)(H,92,101)(H,93,103)(H,94,104)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)(H2,86,88,110)/t54-,55-,56-,57-,58-,59-/m0/s1

Standard InChI Key:  SCANFJUPLGOPSY-VKVONCCDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5083755

   ---

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: 1532.75

Molecular Weight (Monoisotopic): 1531.6819

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