N-[2-S-[[[[[12alpha-Hydroxy-17alpha-(1-methyl-3-carboxypropyl)etiocholan-3,3-carbamoylmethoxyethoxyethoxyacetyl]-amino-6-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]hexanoyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide

ID: ALA3980591

PubChem CID: 134156829

Max Phase: Preclinical

Molecular Formula: C106H171N25O27S

Molecular Weight: 2259.75

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)COCCOCCOCC(=O)N[C@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]4[C@@H]3CC[C@]2(C)C1)C(C)C)C(N)=O

Standard InChI: InChI=1S/C106H171N25O27S/c1-62(2)46-79(100(153)122-75(94(108)147)28-45-159-10)125-101(154)81(48-68-52-111-61-117-68)121-85(135)54-116-102(155)93(63(3)4)127-95(148)65(6)118-99(152)80(47-66-51-114-74-17-12-11-16-69(66)74)126-98(151)78(23-24-83(107)133)124-97(150)77(19-15-32-113-103(109)110)123-96(149)76(18-13-14-31-112-84(134)53-115-86(136)55-128-33-35-129(56-90(141)142)37-39-131(58-92(145)146)40-38-130(36-34-128)57-91(143)144)120-88(138)60-158-44-42-156-41-43-157-59-87(137)119-67-26-30-105(8)73-49-82(132)106(9)71(64(5)20-25-89(139)140)21-22-72(106)70(73)27-29-104(105,7)50-67/h11-12,16-17,51-52,61-65,67,70-73,75-82,93,114,132H,13-15,18-50,53-60H2,1-10H3,(H2,107,133)(H2,108,147)(H,111,117)(H,112,134)(H,115,136)(H,116,155)(H,118,152)(H,119,137)(H,120,138)(H,121,135)(H,122,153)(H,123,149)(H,124,150)(H,125,154)(H,126,151)(H,127,148)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H4,109,110,113)/t64-,65+,67+,70+,71-,72+,73+,75+,76+,77+,78+,79+,80+,81+,82+,93+,104-,105-,106-/m1/s1

Standard InChI Key: CWRWMGRTUCDKBT-VPJPZRCRSA-N

Molfile:

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162163  2  0
M  END

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

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: 2259.75	Molecular Weight (Monoisotopic): 2258.2497	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: ┄

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source