NA

ID: ALA3577609

PubChem CID: 122177892

Max Phase: Preclinical

Molecular Formula: C88H185N23O24S8

Molecular Weight: 2206.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](N)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C

Standard InChI:  InChI=1S/C88H185N23O24S8/c1-63(2)37-73(95)43-104(140(128,129)59-69(13)14)52-84(115)99-76(38-64(3)4)46-107(138(124,125)35-31-93)54-86(117)103-79(41-67(9)10)49-110(142(132,133)61-71(17)18)57-83(114)98-75(26-22-24-28-90)45-106(137(122,123)34-30-92)53-85(116)101-80(42-68(11)12)50-111(143(134,135)62-72(19)20)58-88(119)100-77(39-65(5)6)47-108(139(126,127)36-32-94)55-87(118)102-78(40-66(7)8)48-109(141(130,131)60-70(15)16)56-82(113)97-74(25-21-23-27-89)44-105(51-81(96)112)136(120,121)33-29-91/h63-80H,21-62,89-95H2,1-20H3,(H2,96,112)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,116)(H,102,118)(H,103,117)/t73-,74-,75-,76-,77-,78-,79-,80-/m0/s1

Standard InChI Key:  KAQBIPJRMJEMPP-ZISDTVHXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3577609

   ---

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: 2206.12

Molecular Weight (Monoisotopic): 2204.1729

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 Y, Wu H, Teng P, Bai G, Lin X, Zuo X, Cao C, Cai J..  (2015)  Helical Antimicrobial Sulfono-γ-AApeptides.,  58  (11): [PMID:26020456] [10.1021/acs.jmedchem.5b00537]

Source

Source(1):

• Scientific Literature