1,,-(3,3',3''-((12S,15S,18S,24S,27S)-27-benzyl-24-(naphthalen-2-ylmethyl)-8,11,14,17,20,23,26,29-octaoxo-1,4-dioxa-7,10,13,16,19,22,25,28-octaazacyclotriacontane-12,15,18-triyl)tris(propane-3,1-diyl))triguanidine

ID: ALA5091106

PubChem CID: 166632406

Max Phase: Preclinical

Molecular Formula: C50H73N17O10

Molecular Weight: 1072.24

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)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C50H73N17O10/c51-48(52)58-18-6-13-35-43(71)61-28-40(68)57-21-22-76-23-24-77-30-42(70)64-39(26-31-9-2-1-3-10-31)47(75)67-38(27-32-16-17-33-11-4-5-12-34(33)25-32)44(72)62-29-41(69)63-36(14-7-19-59-49(53)54)45(73)66-37(46(74)65-35)15-8-20-60-50(55)56/h1-5,9-12,16-17,25,35-39H,6-8,13-15,18-24,26-30H2,(H,57,68)(H,61,71)(H,62,72)(H,63,69)(H,64,70)(H,65,74)(H,66,73)(H,67,75)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60)/t35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  DBJDDKYJJRMFJV-MQDBWYGVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5091106

   ---

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: 1072.24

Molecular Weight (Monoisotopic): 1071.5726

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