ID: ALA4520133

Max Phase: Preclinical

Molecular Formula: C202H281N55O68S7

Molecular Weight: 4792.26

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](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)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)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)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](C(=O)N[C@@H](CC(=O)O)C(=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@@H](C)O

Standard InChI:  InChI=1S/C202H281N55O68S7/c1-94(2)65-121(173(298)240-131(76-155(277)278)163(288)219-84-151(270)223-137(85-258)186(311)243-133(78-157(281)282)183(308)230-119(52-56-154(275)276)172(297)253-160(96(4)260)195(320)245-135(80-159(285)286)185(310)252-143(92-331)198(323)257-63-20-32-146(257)194(319)244-126(70-102-37-45-108(264)46-38-102)176(301)225-115(29-17-60-216-202(211)212)171(296)254-161(97(5)261)199(324)325)232-189(314)141(90-329)251-184(309)134(79-158(283)284)242-168(293)118(51-55-153(273)274)229-174(299)122(66-98-21-9-7-10-22-98)222-150(269)83-218-164(289)132(77-156(279)280)241-190(315)140(89-328)248-166(291)114(28-16-59-215-201(209)210)224-179(304)127(72-104-81-217-112-26-14-13-25-110(104)112)236-167(292)117(50-54-152(271)272)227-170(295)120(57-64-332-6)231-193(318)145-31-19-62-256(145)197(322)136(71-103-39-47-109(265)48-40-103)246-191(316)142(91-330)250-180(305)128(73-105-82-213-93-220-105)237-182(307)130(75-149(206)268)239-178(303)124(68-100-33-41-106(262)42-34-100)234-181(306)129(74-148(205)267)238-165(290)113(27-15-58-214-200(207)208)226-188(313)139(88-327)249-169(294)116(49-53-147(204)266)228-175(300)123(67-99-23-11-8-12-24-99)233-177(302)125(69-101-35-43-107(263)44-36-101)235-187(312)138(86-259)247-162(287)95(3)221-192(317)144-30-18-61-255(144)196(321)111(203)87-326/h7-14,21-26,33-48,81-82,93-97,111,113-146,160-161,217,258-265,326-331H,15-20,27-32,49-80,83-92,203H2,1-6H3,(H2,204,266)(H2,205,267)(H2,206,268)(H,213,220)(H,218,289)(H,219,288)(H,221,317)(H,222,269)(H,223,270)(H,224,304)(H,225,301)(H,226,313)(H,227,295)(H,228,300)(H,229,299)(H,230,308)(H,231,318)(H,232,314)(H,233,302)(H,234,306)(H,235,312)(H,236,292)(H,237,307)(H,238,290)(H,239,303)(H,240,298)(H,241,315)(H,242,293)(H,243,311)(H,244,319)(H,245,320)(H,246,316)(H,247,287)(H,248,291)(H,249,294)(H,250,305)(H,251,309)(H,252,310)(H,253,297)(H,254,296)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,324,325)(H4,207,208,214)(H4,209,210,215)(H4,211,212,216)/t95-,96+,97+,111-,113-,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-,160-,161-/m0/s1

Standard InChI Key:  RNHPDQALWQJKAE-ZKZHEGHVSA-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: 4792.26

Molecular Weight (Monoisotopic): 4788.8266

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