(S)-2-((S)-1-((S)-2-((S)-1-(2-((S)-6-amino-2-((S)-2-((3S,6S,9R,14R,17S,22aS)-14-amino-3,17-bis(3-guanidinopropyl)-6-isobutyl-1,4,7,15,18-pentaoxoicosahydropyrrolo[2,1-m][1,2,5,8,11,14,17]dithiapentaazacycloicosine-9-carboxamido)-3-(1H-imidazol-5-yl)propanamido)hexanamido)acetyl)pyrrolidine-2-carboxamido)-4-(methylthio)butanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid

ID: ALA4475589

PubChem CID: 134828250

Product Number: rp174540, Order Now?

Max Phase: Preclinical

Molecular Formula: C67H106N22O14S3

Molecular Weight: 1539.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C67H106N22O14S3/c1-38(2)30-46-57(94)86-49(36-106-105-35-41(69)54(91)81-44(18-10-25-76-67(72)73)63(100)88-27-12-20-51(88)61(98)80-43(56(93)83-46)17-9-24-75-66(70)71)59(96)84-47(32-40-33-74-37-78-40)58(95)79-42(16-7-8-23-68)55(92)77-34-53(90)87-26-11-19-50(87)60(97)82-45(22-29-104-3)64(101)89-28-13-21-52(89)62(99)85-48(65(102)103)31-39-14-5-4-6-15-39/h4-6,14-15,33,37-38,41-52H,7-13,16-32,34-36,68-69H2,1-3H3,(H,74,78)(H,77,92)(H,79,95)(H,80,98)(H,81,91)(H,82,97)(H,83,93)(H,84,96)(H,85,99)(H,86,94)(H,102,103)(H4,70,71,75)(H4,72,73,76)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  RKFGCZWTURNFPN-SVENNQHVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475589

   MM07

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: 1539.93

Molecular Weight (Monoisotopic): 1538.7421

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. Tan L, Yan W, McCorvy JD, Cheng J..  (2018)  Biased Ligands of G Protein-Coupled Receptors (GPCRs): Structure-Functional Selectivity Relationships (SFSRs) and Therapeutic Potential.,  61  (22): [PMID:29939744] [10.1021/acs.jmedchem.8b00435]

Source

Source(1):

• Scientific Literature