3,3',3''-((9S,12S,15S,18S,24S,27S)-27-benzyl-9-(4-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-yl)thioureido)butyl)-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)tripropanoic acid

ID: ALA5093951

PubChem CID: 166633411

Max Phase: Preclinical

Molecular Formula: C72H78N10O21S

Molecular Weight: 1451.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CC[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](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C72H78N10O21S/c83-45-16-19-49-57(36-45)102-58-37-46(84)17-20-50(58)72(49)48-18-15-44(35-47(48)70(99)103-72)76-71(104)74-27-7-6-12-51-64(93)73-28-29-100-30-31-101-39-60(86)78-56(33-40-8-2-1-3-9-40)69(98)82-55(34-41-13-14-42-10-4-5-11-43(42)32-41)65(94)75-38-59(85)77-52(21-24-61(87)88)66(95)80-54(23-26-63(91)92)68(97)81-53(67(96)79-51)22-25-62(89)90/h1-5,8-11,13-20,32,35-37,51-56,83-84H,6-7,12,21-31,33-34,38-39H2,(H,73,93)(H,75,94)(H,77,85)(H,78,86)(H,79,96)(H,80,95)(H,81,97)(H,82,98)(H,87,88)(H,89,90)(H,91,92)(H2,74,76,104)/t51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  GZDKRXHDQZNCJM-FMBXVYBVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5093951

   ---

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: 1451.53

Molecular Weight (Monoisotopic): 1450.5064

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