ID: ALA1090275

Max Phase: Preclinical

Molecular Formula: C203H290N56O55S2

Molecular Weight: 4459.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCC(=O)NCCC(=O)NCCC(=O)NCCNCCCN(CCCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCSC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3CCC[C@H]3C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)CC(=O)NCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C

Standard InChI:  InChI=1S/C203H290N56O55S2/c1-115(2)86-149-196(308)239-133(88-123-49-53-127(262)54-50-123)176(288)200(312)258-82-30-47-147(258)194(306)237-129(184(296)244-141(96-152(205)265)182(294)229-106-169(282)256-80-28-45-145(256)178(207)290)42-23-25-67-215-161(274)98-143(192(304)249-174(117(5)260)198(310)225-102-163(276)233-139(94-125-100-212-113-231-125)190(302)241-135(90-119-34-15-11-16-35-119)180(292)227-104-167(280)251(7)110-171(284)253(149)9)246-188(300)137(92-121-38-19-13-20-39-121)235-166(279)112-315-84-64-159(272)220-74-61-156(269)219-73-63-158(271)222-77-76-211-66-32-78-255(109-165(278)224-108-173(286)287)79-33-70-214-154(267)59-71-217-155(268)60-72-218-157(270)62-75-221-160(273)65-85-316-203(314)248-132(57-58-151(204)264)187(299)236-131(44-27-69-223-202(209)210)186(298)243-138(93-122-40-21-14-22-41-122)189(301)247-144-99-162(275)216-68-26-24-43-130(185(297)245-142(97-153(206)266)183(295)230-107-170(283)257-81-29-46-146(257)179(208)291)238-195(307)148-48-31-83-259(148)201(313)177(289)134(89-124-51-55-128(263)56-52-124)240-197(309)150(87-116(3)4)254(10)172(285)111-252(8)168(281)105-228-181(293)136(91-120-36-17-12-18-37-120)242-191(303)140(95-126-101-213-114-232-126)234-164(277)103-226-199(311)175(118(6)261)250-193(144)305/h11-22,34-41,49-56,100-101,113-118,129-150,174-175,211,260-263H,23-33,42-48,57-99,102-112H2,1-10H3,(H2,204,264)(H2,205,265)(H2,206,266)(H2,207,290)(H2,208,291)(H,212,231)(H,213,232)(H,214,267)(H,215,274)(H,216,275)(H,217,268)(H,218,270)(H,219,269)(H,220,272)(H,221,273)(H,222,271)(H,224,278)(H,225,310)(H,226,311)(H,227,292)(H,228,293)(H,229,294)(H,230,295)(H,233,276)(H,234,277)(H,235,279)(H,236,299)(H,237,306)(H,238,307)(H,239,308)(H,240,309)(H,241,302)(H,242,303)(H,243,298)(H,244,296)(H,245,297)(H,246,300)(H,247,301)(H,248,314)(H,249,304)(H,250,305)(H,286,287)(H4,209,210,223)/t117-,118-,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,174+,175+/m1/s1

Standard InChI Key:  YAVIMENCSPKIEW-CEQWYFBNSA-N

Molecule Features

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

Properties

Molecular Weight: 4459.02

Molecular Weight (Monoisotopic): 4456.1058

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. McDonnell KA, Low SC, Hoehn T, Donnelly R, Palmieri H, Fraley C, Sakorafas P, Mezo AR..  (2010)  Synthesis and structure-activity relationships of dimeric peptide antagonists of the human immunoglobulin G-human neonatal Fc receptor (IgG-FcRn) interaction.,  53  (4): [PMID:20092334] [10.1021/jm901128z]

Source

Source(1):

• Scientific Literature