2-((1E,3E,5E,7E)-7-(3-((S)-1-((4R,10S,13S,16S,19S,22S,28R)-22-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-4-carboxy-13-(3-guanidinopropyl)-16,19-diisopropyl-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosan-28-ylamino)-23-(18-((4R,10S,13S,16S,19S,22S,28R)-22-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-4-carboxy-13-(3-guanidinopropyl)-16,19-diisopropyl-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosan-28-ylamino)-15,18-dioxo-3,6,9,12-tetraoxa-16-azaoctadecylcarbamoyl)-1,4,20,25-tetraoxo-7,10,13,16-tetraoxa-3,19,24-triazatriacontan-30-yl)-1,1-dimethyl-1H-benzo[e]indol-2(3H)-ylidene)hepta-1,3,5-trienyl)-1,1-dimethyl-3-(4-sulfobutyl)-1H-benzo[e]indolium

ID: ALA5177925

Chembl Id: CHEMBL5177925

PubChem CID: 168274624

Max Phase: Preclinical

Molecular Formula: C146H221N35O42S5

Molecular Weight: 3298.91

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCCCN2/C(=C/C=C/C=C/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)C(=O)NCCOCCOCCOCCOCCC(=O)NCC(=O)N[C@H]2CSSC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC2=O)CSSC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C146H221N35O42S5/c1-85(2)124-137(205)174-93(33-27-50-157-143(151)152)133(201)172-96(40-45-108(147)182)129(197)161-79-120(194)170-102(141(209)210)83-226-224-81-100(131(199)163-77-118(192)166-98(73-110(149)184)135(203)176-126(87(5)6)139(207)178-124)168-116(190)75-159-113(187)48-56-216-60-64-220-68-70-222-66-62-218-58-52-155-112(186)47-42-95(165-115(189)37-19-16-24-54-180-104-43-38-89-29-20-22-31-91(89)122(104)145(9,10)106(180)35-17-14-13-15-18-36-107-146(11,12)123-92-32-23-21-30-90(92)39-44-105(123)181(107)55-25-26-72-228(213,214)215)128(196)156-53-59-219-63-67-223-71-69-221-65-61-217-57-49-114(188)160-76-117(191)169-101-82-225-227-84-103(142(211)212)171-121(195)80-162-130(198)97(41-46-109(148)183)173-134(202)94(34-28-51-158-144(153)154)175-138(206)125(86(3)4)179-140(208)127(88(7)8)177-136(204)99(74-111(150)185)167-119(193)78-164-132(101)200/h13-15,17-18,20-23,29-32,35-36,38-39,43-44,85-88,93-103,124-127H,16,19,24-28,33-34,37,40-42,45-84H2,1-12H3,(H41-,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,124-,125-,126-,127-/m0/s1

Standard InChI Key:  DLCYFVPHLQINPO-XBNCXTFVSA-N

Alternative Forms

1. Parent:

   

   ALA5177925

   ---

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: 3298.91

Molecular Weight (Monoisotopic): 3296.4837

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. Wang L, Zhang D, Li J, Li F, Wei R, Jiang G, Xu H, Wang X, Zhou Y, Xi L..  (2022)  A novel ICG-labeled cyclic TMTP1 peptide dimer for sensitive tumor imaging and enhanced photothermal therapy in vivo.,  227  [PMID:34731764] [10.1016/j.ejmech.2021.113935]

Source

Source(1):

• Scientific Literature