ID: ALA4531111

Max Phase: Preclinical

Molecular Formula: C199H281N57O61S7

Molecular Weight: 4672.24

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C199H281N57O61S7/c1-97(2)158(190(310)242-129(78-155(274)275)163(283)218-85-150(266)223-135(87-257)179(299)238-130(79-156(276)277)177(297)231-119(52-55-152(268)269)166(286)225-114(30-14-15-58-200)161(281)216-86-151(267)224-141(94-323)195(315)256-66-23-38-146(256)187(307)239-124(70-103-41-47-109(261)48-42-103)172(292)227-117(33-18-61-214-199(208)209)170(290)251-159(99(4)259)196(316)317)250-184(304)140(93-322)249-178(298)131(80-157(278)279)241-189(309)145-37-21-63-253(145)192(312)132(71-101-26-10-7-11-27-101)222-149(265)84-217-162(282)128(77-154(272)273)237-182(302)138(91-320)246-165(285)116(32-17-60-213-198(206)207)226-174(294)125(73-105-81-215-113-29-13-12-28-111(105)113)235-167(287)120(53-56-153(270)271)229-169(289)121(57-67-324-5)232-186(306)143-35-20-64-254(143)193(313)133(72-104-43-49-110(262)50-44-104)243-183(303)139(92-321)248-175(295)126(74-106-82-210-95-219-106)240-188(308)144-36-22-65-255(144)194(314)134(75-107-83-211-96-220-107)244-176(296)127(76-148(203)264)236-164(284)115(31-16-59-212-197(204)205)228-181(301)137(90-319)247-168(288)118(51-54-147(202)263)230-171(291)122(68-100-24-8-6-9-25-100)233-173(293)123(69-102-39-45-108(260)46-40-102)234-180(300)136(88-258)245-160(280)98(3)221-185(305)142-34-19-62-252(142)191(311)112(201)89-318/h6-13,24-29,39-50,81-83,95-99,112,114-146,158-159,215,257-262,318-323H,14-23,30-38,51-80,84-94,200-201H2,1-5H3,(H2,202,263)(H2,203,264)(H,210,219)(H,211,220)(H,216,281)(H,217,282)(H,218,283)(H,221,305)(H,222,265)(H,223,266)(H,224,267)(H,225,286)(H,226,294)(H,227,292)(H,228,301)(H,229,289)(H,230,291)(H,231,297)(H,232,306)(H,233,293)(H,234,300)(H,235,287)(H,236,284)(H,237,302)(H,238,299)(H,239,307)(H,240,308)(H,241,309)(H,242,310)(H,243,303)(H,244,296)(H,245,280)(H,246,285)(H,247,288)(H,248,295)(H,249,298)(H,250,304)(H,251,290)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,316,317)(H4,204,205,212)(H4,206,207,213)(H4,208,209,214)/t98-,99+,112-,114-,115-,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-,158-,159-/m0/s1

Standard InChI Key:  QYMHOBFCXOYCNQ-CVRTYPKSSA-N

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

Properties

Molecular Weight: 4672.24

Molecular Weight (Monoisotopic): 4668.8683

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.  (2017)  Inhibitory polypeptides specific to WNT inhibitors, 

Source

Source(1):

• Patent Bioactivity Data