ID: ALA4517020

Max Phase: Preclinical

Molecular Formula: C201H287N59O64S7

Molecular Weight: 4778.32

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](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)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(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)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](CCC(N)=O)C(=O)N[C@@H](C)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

Standard InChI:  InChI=1S/C201H287N59O64S7/c1-97(162(287)256-144(94-330)197(322)260-67-22-36-147(260)194(319)249-128(72-103-39-45-109(265)46-40-103)178(303)231-118(33-19-64-218-201(212)213)175(300)257-160(99(3)263)198(323)324)224-165(290)119(49-54-148(205)267)233-170(295)121(51-56-153(272)273)236-184(309)135(80-158(282)283)248-186(311)138(87-261)227-152(271)86-221-163(288)133(78-156(278)279)245-173(298)123(53-58-155(276)277)237-189(314)141(91-327)255-185(310)136(81-159(284)285)247-171(296)120(50-55-149(206)268)235-176(301)125(69-100-23-7-5-8-24-100)226-151(270)85-220-164(289)134(79-157(280)281)246-190(315)142(92-328)253-169(294)117(32-18-63-217-200(210)211)230-180(305)129(74-105-82-219-113-28-12-11-27-111(105)113)241-172(297)122(52-57-154(274)275)234-174(299)124(59-68-331-4)238-193(318)146-35-21-66-259(146)196(321)137(73-104-41-47-110(266)48-42-104)250-191(316)143(93-329)254-182(307)131(76-107-84-215-96-223-107)243-183(308)132(77-150(207)269)244-181(306)130(75-106-83-214-95-222-106)242-167(292)114(29-13-15-60-202)228-166(291)116(31-17-62-216-199(208)209)232-188(313)140(90-326)252-168(293)115(30-14-16-61-203)229-177(302)126(70-101-25-9-6-10-26-101)239-179(304)127(71-102-37-43-108(264)44-38-102)240-187(312)139(88-262)251-161(286)98(2)225-192(317)145-34-20-65-258(145)195(320)112(204)89-325/h5-12,23-28,37-48,82-84,95-99,112,114-147,160,219,261-266,325-330H,13-22,29-36,49-81,85-94,202-204H2,1-4H3,(H2,205,267)(H2,206,268)(H2,207,269)(H,214,222)(H,215,223)(H,220,289)(H,221,288)(H,224,290)(H,225,317)(H,226,270)(H,227,271)(H,228,291)(H,229,302)(H,230,305)(H,231,303)(H,232,313)(H,233,295)(H,234,299)(H,235,301)(H,236,309)(H,237,314)(H,238,318)(H,239,304)(H,240,312)(H,241,297)(H,242,292)(H,243,308)(H,244,306)(H,245,298)(H,246,315)(H,247,296)(H,248,311)(H,249,319)(H,250,316)(H,251,286)(H,252,293)(H,253,294)(H,254,307)(H,255,310)(H,256,287)(H,257,300)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,323,324)(H4,208,209,216)(H4,210,211,217)(H4,212,213,218)/t97-,98-,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-,147-,160-/m0/s1

Standard InChI Key:  PEZZIJHARVHXLT-RWXRVXIYSA-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: 4778.32

Molecular Weight (Monoisotopic): 4774.9062

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