ID: ALA4476332

Max Phase: Preclinical

Molecular Formula: C200H320N52O57

Molecular Weight: 4365.07

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C200H320N52O57/c1-23-25-56-117(165(275)220-122(62-43-79-214-200(211)212)167(277)230-128(87-101(5)6)174(284)221-121(61-42-78-213-199(209)210)166(276)219-119(58-36-39-75-201)169(279)238-137(89-103(9)10)193(303)247-80-45-64-141(247)187(297)236-135(96-152(266)267)181(291)240-139(99-254)183(293)234-132(92-115-54-34-29-35-55-115)178(288)233-130(90-113-50-30-27-31-51-113)177(287)227-126(60-38-41-77-203)192(302)251-84-48-67-144(251)195(305)252-85-49-68-145(252)198(308)309)223-185(295)142-65-46-83-250(142)197(307)156(106(15)16)243-191(301)159(112(22)257)246-171(281)123(69-72-146(205)258)225-186(296)143-66-47-82-249(143)196(306)155(105(13)14)242-182(292)134(94-148(207)260)229-161(271)108(18)217-189(299)157(110(20)255)244-170(280)120(59-37-40-76-202)224-184(294)140-63-44-81-248(140)194(304)138(95-149(208)261)239-168(278)118(57-26-24-2)226-188(298)154(104(11)12)241-162(272)109(19)216-173(283)133(93-147(206)259)235-179(289)131(91-114-52-32-28-33-53-114)232-176(286)127(86-100(3)4)228-160(270)107(17)215-164(274)124(70-73-150(262)263)222-175(285)129(88-102(7)8)231-180(290)136(97-153(268)269)237-190(300)158(111(21)256)245-172(282)125(71-74-151(264)265)218-163(273)116(204)98-253/h27-35,50-55,100-112,116-145,154-159,253-257H,23-26,36-49,56-99,201-204H2,1-22H3,(H2,205,258)(H2,206,259)(H2,207,260)(H2,208,261)(H,215,274)(H,216,283)(H,217,299)(H,218,273)(H,219,276)(H,220,275)(H,221,284)(H,222,285)(H,223,295)(H,224,294)(H,225,296)(H,226,298)(H,227,287)(H,228,270)(H,229,271)(H,230,277)(H,231,290)(H,232,286)(H,233,288)(H,234,293)(H,235,289)(H,236,297)(H,237,300)(H,238,279)(H,239,278)(H,240,291)(H,241,272)(H,242,292)(H,243,301)(H,244,280)(H,245,282)(H,246,281)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,308,309)(H4,209,210,213)(H4,211,212,214)/t107-,108-,109-,110+,111+,112+,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-,154-,155-,156-,157-,158-,159-/m0/s1

Standard InChI Key:  XVCGQRXYIIPDEZ-BKVPJCJYSA-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: 4365.07

Molecular Weight (Monoisotopic): 4362.3740

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. Furet P, Salem B, Mesrouze Y, Schmelzle T, Lewis I, Kallen J, Chène P..  (2019)  Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence.,  29  (16): [PMID:31235263] [10.1016/j.bmcl.2019.06.022]

Source

Source(1):

• Scientific Literature