NA

ID: ALA4751178

PubChem CID: 162650963

Max Phase: Preclinical

Molecular Formula: C208H304N58O68S6

Molecular Weight: 4897.46

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI: InChI=1S/C208H304N58O68S6/c1-13-100(9)160-198(321)248-134(78-156(282)283)180(303)235-122(64-97(3)4)171(294)254-144(190(313)249-136(206(333)334)69-106-38-22-17-23-39-106)92-338-337-90-142-189(312)244-132(76-151(214)276)178(301)250-139(87-269)187(310)245-135(79-157(284)285)183(306)263-162(103(12)271)201(324)266-84-113(274)72-149(266)195(318)233-118(42-26-29-59-211)167(290)237-125(67-107-47-51-111(272)52-48-107)173(296)232-119(43-30-60-222-207(216)217)168(291)253-141(164(287)224-83-154(279)228-137(85-267)184(307)242-130(74-115(204(329)330)205(331)332)182(305)262-161(101(10)14-2)200(323)265-63-33-46-148(265)193(316)246-133(77-152(215)277)179(302)251-138(86-268)185(308)239-126(181(304)261-160)68-108-49-53-112(273)54-50-108)89-335-336-91-143-188(311)241-127(70-109-81-220-95-225-109)175(298)234-121(44-31-61-223-208(218)219)199(322)264-62-32-45-147(264)194(317)258-146(94-340-339-93-145(192(315)257-143)256-176(299)128(71-110-82-221-96-226-110)240-177(300)129(73-114(202(325)326)203(327)328)247-196(319)159(99(7)8)260-197(320)158(98(5)6)259-153(278)80-212)191(314)252-140(88-270)186(309)243-131(75-150(213)275)170(293)227-102(11)163(286)229-120(55-56-155(280)281)169(292)238-123(65-104-34-18-15-19-35-104)172(295)231-116(40-24-27-57-209)165(288)230-117(41-25-28-58-210)166(289)236-124(174(297)255-142)66-105-36-20-16-21-37-105/h15-23,34-39,47-54,81-82,95-103,113-149,158-162,267-274H,13-14,24-33,40-46,55-80,83-94,209-212H2,1-12H3,(H2,213,275)(H2,214,276)(H2,215,277)(H,220,225)(H,221,226)(H,224,287)(H,227,293)(H,228,279)(H,229,286)(H,230,288)(H,231,295)(H,232,296)(H,233,318)(H,234,298)(H,235,303)(H,236,289)(H,237,290)(H,238,292)(H,239,308)(H,240,300)(H,241,311)(H,242,307)(H,243,309)(H,244,312)(H,245,310)(H,246,316)(H,247,319)(H,248,321)(H,249,313)(H,250,301)(H,251,302)(H,252,314)(H,253,291)(H,254,294)(H,255,297)(H,256,299)(H,257,315)(H,258,317)(H,259,278)(H,260,320)(H,261,304)(H,262,305)(H,263,306)(H,280,281)(H,282,283)(H,284,285)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H4,216,217,222)(H4,218,219,223)/t100-,101-,102-,103+,113?,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144+,145-,146-,147-,148-,149-,158-,159-,160-,161-,162-/m0/s1

Standard InChI Key: GCDGIOWKWWHIHU-HGZTYFEESA-N

Molfile:

 
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M  END

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

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: 4897.46	Molecular Weight (Monoisotopic): 4894.0437	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: ┄

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source