(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-(1-naphthyl)propanoyl]amino]-4-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-4-oxo-butanoic acid

ID: ALA4475128

Chembl Id: CHEMBL4475128

PubChem CID: 155537618

Max Phase: Preclinical

Molecular Formula: C75H126N22O17

Molecular Weight: 1607.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C75H126N22O17/c1-11-42(9)60(97-66(107)48(25-15-16-29-76)90-73(114)61(43(10)12-2)96-63(104)47(77)24-18-30-84-74(80)81)72(113)86-37-58(100)87-52(33-40(5)6)67(108)93-54(35-45-22-17-21-44-20-13-14-23-46(44)45)69(110)94-55(36-59(101)102)70(111)89-50(27-28-57(78)99)65(106)92-53(34-41(7)8)68(109)95-56(38-98)71(112)88-49(26-19-31-85-75(82)83)64(105)91-51(62(79)103)32-39(3)4/h13-14,17,20-23,39-43,47-56,60-61,98H,11-12,15-16,18-19,24-38,76-77H2,1-10H3,(H2,78,99)(H2,79,103)(H,86,113)(H,87,100)(H,88,112)(H,89,111)(H,90,114)(H,91,105)(H,92,106)(H,93,108)(H,94,110)(H,95,109)(H,96,104)(H,97,107)(H,101,102)(H4,80,81,84)(H4,82,83,85)/t42-,43-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,60-,61-/m0/s1

Standard InChI Key:  HWXDKKOUATZJDD-LTHHUOLNSA-N

Alternative Forms

1. Parent:

   

   ALA4475128

   ---

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: 1607.97

Molecular Weight (Monoisotopic): 1606.9671

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. Garrison CE, Guan W, Kato M, Tamsett T, Patel T, Sun Y, Pathak TP..  (2020)  Structure-Activity Relationship Evaluation of Wasp Toxin β-PMTX Leads to Analogs with Superior Activity for Human Neuronal Sodium Channels.,  11  (3): [PMID:32184969] [10.1021/acsmedchemlett.9b00415]

Source

Source(1):

• Scientific Literature