(3S,6S,9S,12S,15S,18S)-1-amino-3-carboxy-6-(carboxymethyl)-18-((S)-2-((S)-2-((S)-2-((S)-2,6-diaminohexanamido)-5-guanidinopentanamido)-3-(1H-imidazol-5-yl)propanamido)-5-guanidinopentanamido)-9-(3-guanidinopropyl)-12-isobutyl-15-isopropyl-N,N,N-trimethyl-1,5,8,11,14,17-hexaoxo-4,7,10,13,16-pentaazadocosan-22-aminium

ID: ALA4214213

PubChem CID: 145972026

Max Phase: Preclinical

Molecular Formula: C58H107N24O14+

Molecular Weight: 1364.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C58H106N24O14/c1-31(2)25-39(51(91)75-38(19-14-23-71-58(66)67)49(89)78-41(28-44(84)85)53(93)80-42(55(95)96)27-43(61)83)79-54(94)45(32(3)4)81-50(90)35(16-9-11-24-82(5,6)7)74-47(87)37(18-13-22-70-57(64)65)76-52(92)40(26-33-29-68-30-72-33)77-48(88)36(17-12-21-69-56(62)63)73-46(86)34(60)15-8-10-20-59/h29-32,34-42,45H,8-28,59-60H2,1-7H3,(H25-,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,83,84,85,86,87,88,89,90,91,92,93,94,95,96)/p+1/t34-,35-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1

Standard InChI Key:  PKWPAISHBYFEGB-CXJKEUGLSA-O

Molfile:  

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M  CHG  1  50   1
M  END

Alternative Forms

1. Parent:

   

   ALA4214213

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1364.65

Molecular Weight (Monoisotopic): 1363.8393

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. Upadhyay AK, Judge RA, Li L, Pithawalla R, Simanis J, Bodelle PM, Marin VL, Henry RF, Petros AM, Sun C..  (2018)  Targeting lysine specific demethylase 4A (KDM4A) tandem TUDOR domain - A fragment based approach.,  28  (10): [PMID:29691138] [10.1016/j.bmcl.2018.04.050]

Source

Source(1):

• Scientific Literature