ID: ALA4463281

Max Phase: Preclinical

Molecular Formula: C201H285N57O64S7

Molecular Weight: 4748.29

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](CCCCN)NC(=O)[C@H](CC(N)=O)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(=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](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](CC(C)C)C(=O)N[C@@H](CO)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/C201H285N57O64S7/c1-97(2)67-123(173(296)248-139(88-261)185(308)253-144(94-328)197(320)258-65-22-36-148(258)192(315)244-126(70-103-39-45-109(264)46-40-103)175(298)227-117(32-18-61-216-201(210)211)172(295)254-160(99(4)262)198(321)322)234-167(290)120(51-55-154(272)273)231-181(304)133(79-158(280)281)243-183(306)137(86-259)224-152(269)85-219-162(285)131(77-156(276)277)241-169(292)121(52-56-155(274)275)232-187(310)141(91-325)252-182(305)134(80-159(282)283)245-193(316)147-35-21-63-256(147)195(318)135(71-101-25-10-7-11-26-101)223-151(268)84-218-163(286)132(78-157(278)279)242-188(311)142(92-326)249-166(289)116(31-17-60-215-200(208)209)226-177(300)127(73-105-81-217-113-28-13-12-27-111(105)113)237-168(291)119(50-54-153(270)271)229-171(294)122(57-66-329-5)233-191(314)146-34-20-64-257(146)196(319)136(72-104-41-47-110(265)48-42-104)246-189(312)143(93-327)251-179(302)129(75-107-83-213-96-221-107)239-164(287)114(29-14-15-58-202)225-180(303)130(76-150(205)267)240-178(301)128(74-106-82-212-95-220-106)238-165(288)115(30-16-59-214-199(206)207)228-186(309)140(90-324)250-170(293)118(49-53-149(204)266)230-174(297)124(68-100-23-8-6-9-24-100)235-176(299)125(69-102-37-43-108(263)44-38-102)236-184(307)138(87-260)247-161(284)98(3)222-190(313)145-33-19-62-255(145)194(317)112(203)89-323/h6-13,23-28,37-48,81-83,95-99,112,114-148,160,217,259-265,323-328H,14-22,29-36,49-80,84-94,202-203H2,1-5H3,(H2,204,266)(H2,205,267)(H,212,220)(H,213,221)(H,218,286)(H,219,285)(H,222,313)(H,223,268)(H,224,269)(H,225,303)(H,226,300)(H,227,298)(H,228,309)(H,229,294)(H,230,297)(H,231,304)(H,232,310)(H,233,314)(H,234,290)(H,235,299)(H,236,307)(H,237,291)(H,238,288)(H,239,287)(H,240,301)(H,241,292)(H,242,311)(H,243,306)(H,244,315)(H,245,316)(H,246,312)(H,247,284)(H,248,296)(H,249,289)(H,250,293)(H,251,302)(H,252,305)(H,253,308)(H,254,295)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,321,322)(H4,206,207,214)(H4,208,209,215)(H4,210,211,216)/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-,147-,148-,160-/m0/s1

Standard InChI Key:  QJNTXRSPVHTKDD-KXBPRMRFSA-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: 4748.29

Molecular Weight (Monoisotopic): 4744.8844

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