ID: ALA3104112

Max Phase: Preclinical

Molecular Formula: C182H293N43O59S

Molecular Weight: 4059.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1cccnc1SCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C182H293N43O59S/c1-108(2)93-133(164(252)204-127(22-16-50-199-181(191)192)159(247)218-140(101-119-104-195-107-201-119)169(257)217-139(100-118-31-39-123(233)40-32-118)167(255)212-135(95-110(5)6)166(254)220-142(103-148(185)236)171(259)213-136(96-111(7)8)172(260)223-151(112(9)10)175(263)224-152(114(12)229)176(264)209-128(23-17-51-200-182(193)194)156(244)206-129(41-44-146(183)234)160(248)203-125(20-14-48-197-179(187)188)157(245)210-132(153(186)241)97-115-25-33-120(230)34-26-115)214-173(261)143(105-227)221-154(242)113(11)202-163(251)137(98-116-27-35-121(231)36-28-116)216-168(256)138(99-117-29-37-122(232)38-30-117)215-158(246)126(21-15-49-198-180(189)190)205-170(258)141(102-147(184)235)219-165(253)134(94-109(3)4)211-162(250)130(42-45-149(237)238)207-161(249)131(43-46-150(239)240)208-174(262)145-24-18-52-225(145)178(265)144(106-228)222-155(243)124-19-13-47-196-177(124)285-92-91-284-90-89-283-88-87-282-86-85-281-84-83-280-82-81-279-80-79-278-78-77-277-76-75-276-74-73-275-72-71-274-70-69-273-68-67-272-66-65-271-64-63-270-62-61-269-60-59-268-58-57-267-56-55-266-54-53-226/h13,19,25-40,47,104,107-114,125-145,151-152,226-233H,14-18,20-24,41-46,48-103,105-106H2,1-12H3,(H2,183,234)(H2,184,235)(H2,185,236)(H2,186,241)(H,195,201)(H,202,251)(H,203,248)(H,204,252)(H,205,258)(H,206,244)(H,207,249)(H,208,262)(H,209,264)(H,210,245)(H,211,250)(H,212,255)(H,213,259)(H,214,261)(H,215,246)(H,216,256)(H,217,257)(H,218,247)(H,219,253)(H,220,254)(H,221,242)(H,222,243)(H,223,260)(H,224,263)(H,237,238)(H,239,240)(H4,187,188,197)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)/t113-,114+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,151-,152-/m0/s1

Standard InChI Key:  WLJMFIHMNNWSTN-LQFWIBAVSA-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: 4059.65

Molecular Weight (Monoisotopic): 4057.0969

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. Mittapalli GK, Roberts E..  (2014)  Ligands of the neuropeptide Y Y2 receptor.,  24  (2): [PMID:24365162] [10.1016/j.bmcl.2013.11.061]

Source

Source(1):

• Scientific Literature