(3S)-3-[[(2S,3R)-2-[[(3S,6S,9S,12S,15S,18S,21R)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-6-(2-carboxyethyl)-15-(carboxymethyl)-9-methyl-12,18-bis(2-methylsulfanylethyl)-4,7,10,13,16,19-hexaoxo-26-oxa-23-thia-5,8,11,14,17,20-hexazabicyclo[25.2.2]hentriaconta-1(29),27,30-triene-21-carbonyl]amino]-3-hydroxy-butanoyl]amino]-4-[[(1S,2R)-1-(carboxymethylcarbamoyl)-2-hydroxy-propyl]amino]-4-oxo-butanoic acid

ID: ALA5185285

PubChem CID: 168282613

Max Phase: Preclinical

Molecular Formula: C63H95N15O27S3

Molecular Weight: 1590.73

Names and Identifiers

Canonical SMILES:  CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN)Cc2ccc(cc2)OCCSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C63H95N15O27S3/c1-29-51(92)68-35(14-18-106-4)53(94)71-38(22-46(86)87)56(97)70-36(15-19-107-5)54(95)75-42(59(100)77-50(31(3)82)62(103)73-39(23-47(88)89)57(98)76-49(30(2)81)61(102)65-25-48(90)91)28-108-20-17-105-33-10-8-32(9-11-33)21-37(55(96)69-34(52(93)66-29)12-13-45(84)85)72-60(101)43-7-6-16-78(43)63(104)41(27-80)74-58(99)40(26-79)67-44(83)24-64/h8-11,29-31,34-43,49-50,79-82H,6-7,12-28,64H2,1-5H3,(H,65,102)(H,66,93)(H,67,83)(H,68,92)(H,69,96)(H,70,97)(H,71,94)(H,72,101)(H,73,103)(H,74,99)(H,75,95)(H,76,98)(H,77,100)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t29-,30+,31+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,49-,50-/m0/s1

Standard InChI Key:  UPUZJNBVVNXZTE-APVMBBOASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5185285

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1590.73

Molecular Weight (Monoisotopic): 1589.5684

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. Li X, Craven TW, Levine PM..  (2022)  Cyclic Peptide Screening Methods for Preclinical Drug Discovery.,  65  (18.0): [PMID:36074956] [10.1021/acs.jmedchem.2c01077]

Source

Source(1):

• Scientific Literature