ID: ALA5219076

Max Phase: Preclinical

Molecular Formula: C189H298N58O53S5

Molecular Weight: 4391.15

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](N)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O

Standard InChI:  InChI=1S/C189H298N58O53S5/c1-13-96(4)150(246-156(269)101(9)215-159(272)113(44-22-29-66-190)220-167(280)121(52-37-74-208-189(204)205)227-173(286)128(76-104-38-16-14-17-39-104)234-169(282)124(59-63-142(200)254)231-184(297)139-93-303-302-90-108(197)80-144(256)218-132(82-146(259)260)172(285)216-102(10)157(270)247-151(103(11)250)187(300)244-139)186(299)239-134(84-148(263)264)178(291)237-133(83-147(261)262)179(292)243-137-91-304-305-92-138(183(296)232-126(65-75-301-12)171(284)224-119(50-28-35-72-196)164(277)229-123(58-62-141(199)253)168(281)223-117(48-26-33-70-194)163(276)221-116(47-25-32-69-193)162(275)222-118(49-27-34-71-195)165(278)230-125(60-64-145(257)258)170(283)235-130(79-107-85-209-112-43-21-20-42-111(107)112)176(289)226-114(45-23-30-67-191)158(271)212-97(5)152(265)210-87-143(201)255)242-155(268)100(8)213-160(273)115(46-24-31-68-192)225-174(287)129(77-105-40-18-15-19-41-105)238-185(298)149(95(2)3)245-181(294)136(89-249)241-180(293)135(88-248)240-177(290)131(81-109-86-206-94-211-109)236-175(288)127(78-106-53-55-110(251)56-54-106)233-154(267)99(7)214-161(274)122(57-61-140(198)252)228-166(279)120(51-36-73-207-188(202)203)219-153(266)98(6)217-182(137)295/h14-21,38-43,53-56,85-86,94-103,108,113-139,149-151,209,248-251H,13,22-37,44-52,57-84,87-93,190-197H2,1-12H3,(H2,198,252)(H2,199,253)(H2,200,254)(H2,201,255)(H,206,211)(H,210,265)(H,212,271)(H,213,273)(H,214,274)(H,215,272)(H,216,285)(H,217,295)(H,218,256)(H,219,266)(H,220,280)(H,221,276)(H,222,275)(H,223,281)(H,224,284)(H,225,287)(H,226,289)(H,227,286)(H,228,279)(H,229,277)(H,230,278)(H,231,297)(H,232,296)(H,233,267)(H,234,282)(H,235,283)(H,236,288)(H,237,291)(H,238,298)(H,239,299)(H,240,290)(H,241,293)(H,242,268)(H,243,292)(H,244,300)(H,245,294)(H,246,269)(H,247,270)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H4,202,203,207)(H4,204,205,208)/t96-,97-,98-,99-,100-,101-,102-,103+,108+,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-,149-,150-,151-/m0/s1

Standard InChI Key:  BTNOBIYMFGIBSI-WFACNXBBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4391.15

Molecular Weight (Monoisotopic): 4388.1010

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. Hu E, Hong FT, Aral J, Long J, Piper DE, Poppe L, Andrews KL, Hager T, Davis C, Li H, Wong P, Gavva N, Shi L, Zhu DXD, Lehto SG, Xu C, Miranda LP..  (2021)  Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model.,  64  (6.0): [PMID:33715378] [10.1021/acs.jmedchem.0c01396]

Source

Source(1):

• Scientific Literature