(S,R,2R,2'R)-N,N'-((5S,15S)-8-carbamoyl-6,14-dioxo-2,18-dithia-7,13-diazanonadecane-5,15-diyl)bis(6-amino-2-((S)-11,15-bis(4-aminobutyl)-1-(benzo[d][1,3]dioxol-5-yl)-8-(4-methoxybenzyl)-4,7,10,13-tetraoxo-5-((R)-1-phenylethyl)-2,5,8,11,14-pentaazahexadecanamido)hexanamide)

ID: ALA4518008

Chembl Id: CHEMBL4518008

PubChem CID: 155541285

Max Phase: Preclinical

Molecular Formula: C112H167N23O21S2

Molecular Weight: 2235.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CN(CC(=O)N(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)NCCCCC(NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CN(CCCCN)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CNCc2ccc3c(c2)OCO3)[C@H](C)c2ccccc2)C(N)=O)C(=O)CN(C(=O)CNCc2ccc3c(c2)OCO3)[C@H](C)c2ccccc2)cc1

Standard InChI:  InChI=1S/C112H167N23O21S2/c1-77(83-27-9-7-10-28-83)134(100(138)65-120-63-81-40-46-94-96(61-81)155-75-153-94)73-104(142)132(67-79-36-42-85(151-3)43-37-79)71-102(140)130(57-25-22-54-117)69-98(136)123-88(32-13-18-50-113)108(146)126-90(34-15-20-52-115)110(148)128-92(48-59-157-5)107(145)122-56-24-17-31-87(106(119)144)125-112(150)93(49-60-158-6)129-111(149)91(35-16-21-53-116)127-109(147)89(33-14-19-51-114)124-99(137)70-131(58-26-23-55-118)103(141)72-133(68-80-38-44-86(152-4)45-39-80)105(143)74-135(78(2)84-29-11-8-12-30-84)101(139)66-121-64-82-41-47-95-97(62-82)156-76-154-95/h7-12,27-30,36-47,61-62,77-78,87-93,120-121H,13-26,31-35,48-60,63-76,113-118H2,1-6H3,(H2,119,144)(H,122,145)(H,123,136)(H,124,137)(H,125,150)(H,126,146)(H,127,147)(H,128,148)(H,129,149)/t77-,78-,87?,88+,89+,90-,91-,92+,93+/m1/s1

Standard InChI Key:  GWDOKIJMKDMYQQ-UOBUFKLLSA-N

Alternative Forms

1. Parent:

   

   ALA4518008

   ---

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: 2235.84

Molecular Weight (Monoisotopic): 2234.2148

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. Singh J, Shukla SP, Desai TJ, Udugamasooriya DG..  (2016)  Identification of the minimum pharmacophore of lipid-phosphatidylserine (PS) binding peptide-peptoid hybrid PPS1D1.,  24  (18): [PMID:27485601] [10.1016/j.bmc.2016.07.045]

Source

Source(1):

• Scientific Literature