ID: ALA4567956

Max Phase: Preclinical

Molecular Formula: C201H280N60O61S7

Molecular Weight: 4737.28

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)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](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)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(C)C)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

Standard InChI:  InChI=1S/C201H280N60O61S7/c1-8-97(4)160(193(316)221-83-152(272)229-144(91-328)197(320)261-59-22-34-147(261)192(315)248-126(64-103-37-43-111(266)44-38-103)174(297)231-118(31-19-56-217-201(209)210)170(293)258-161(99(6)264)198(321)322)257-171(294)121(49-52-154(275)276)235-182(305)135(74-157(281)282)247-184(307)138(84-262)228-151(271)82-220-164(287)134(73-156(279)280)249-194(317)159(96(2)3)256-189(312)143(90-327)255-183(306)136(75-158(283)284)246-179(302)130(69-108-79-213-94-224-108)241-172(295)123(61-100-23-11-9-12-24-100)227-150(270)81-219-163(286)133(72-155(277)278)245-187(310)141(88-325)252-166(289)117(30-18-55-216-200(207)208)230-176(299)127(66-105-76-218-115-28-16-15-27-113(105)115)239-167(290)120(48-51-153(273)274)233-169(292)122(53-60-329-7)236-191(314)146-33-21-58-260(146)196(319)137(65-104-39-45-112(267)46-40-104)250-188(311)142(89-326)254-180(303)131(70-109-80-214-95-225-109)243-181(304)132(71-149(204)269)244-178(301)129(68-107-78-212-93-223-107)242-177(300)128(67-106-77-211-92-222-106)240-165(288)116(29-17-54-215-199(205)206)232-186(309)140(87-324)253-168(291)119(47-50-148(203)268)234-173(296)124(62-101-25-13-10-14-26-101)237-175(298)125(63-102-35-41-110(265)42-36-102)238-185(308)139(85-263)251-162(285)98(5)226-190(313)145-32-20-57-259(145)195(318)114(202)86-323/h9-16,23-28,35-46,76-80,92-99,114,116-147,159-161,218,262-267,323-328H,8,17-22,29-34,47-75,81-91,202H2,1-7H3,(H2,203,268)(H2,204,269)(H,211,222)(H,212,223)(H,213,224)(H,214,225)(H,219,286)(H,220,287)(H,221,316)(H,226,313)(H,227,270)(H,228,271)(H,229,272)(H,230,299)(H,231,297)(H,232,309)(H,233,292)(H,234,296)(H,235,305)(H,236,314)(H,237,298)(H,238,308)(H,239,290)(H,240,288)(H,241,295)(H,242,300)(H,243,304)(H,244,301)(H,245,310)(H,246,302)(H,247,307)(H,248,315)(H,249,317)(H,250,311)(H,251,285)(H,252,289)(H,253,291)(H,254,303)(H,255,306)(H,256,312)(H,257,294)(H,258,293)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,321,322)(H4,205,206,215)(H4,207,208,216)(H4,209,210,217)/t97-,98-,99+,114-,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-,159-,160-,161-/m0/s1

Standard InChI Key:  MPQYBTYLAFRHRJ-BTXXVZCTSA-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: 4737.28

Molecular Weight (Monoisotopic): 4733.8697

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