ID: ALA5207830

Chembl Id: CHEMBL5207830

PubChem CID: 168297032

Max Phase: Preclinical

Molecular Formula: C171H244N54O41S2

Molecular Weight: 3776.30

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C171H244N54O41S2/c1-5-89(3)137(221-141(239)104(175)34-22-60-191-165(181)182)159(257)213-115(40-18-21-59-174)162(260)223-65-27-45-126(223)157(255)211-113(44-26-64-195-169(189)190)147(245)208-109(39-17-20-58-173)142(240)198-82-134(235)203-116(70-92-47-51-98(228)52-48-92)155(253)222-138(90(4)227)160(258)212-110(41-23-61-192-166(183)184)143(241)199-84-136(237)205-125(88-268-267-68-67-264-170(263)266-171(6-2)103-75-128-139-97(72-94-31-10-13-35-105(94)206-139)85-225(128)161(259)102(103)87-265-164(171)262)145(243)201-83-135(236)204-123(78-132(179)233)163(261)224-66-28-46-127(224)158(256)219-122(77-131(178)232)154(252)216-119(73-95-79-196-106-36-14-11-32-100(95)106)144(242)200-81-133(234)202-111(42-24-62-193-167(185)186)146(244)220-124(86-226)156(254)217-120(74-96-80-197-107-37-15-12-33-101(96)107)152(250)215-118(71-93-49-53-99(229)54-50-93)151(249)218-121(76-130(177)231)153(251)210-114(55-56-129(176)230)149(247)209-112(43-25-63-194-168(187)188)148(246)214-117(69-91-29-8-7-9-30-91)150(248)207-108(140(180)238)38-16-19-57-172/h7-15,29-33,35-37,47-54,72,75,79-80,89-90,104,108-127,137-138,196-197,226-229H,5-6,16-28,34,38-46,55-71,73-74,76-78,81-88,172-175H2,1-4H3,(H2,176,230)(H2,177,231)(H2,178,232)(H2,179,233)(H2,180,238)(H,198,240)(H,199,241)(H,200,242)(H,201,243)(H,202,234)(H,203,235)(H,204,236)(H,205,237)(H,207,248)(H,208,245)(H,209,247)(H,210,251)(H,211,255)(H,212,258)(H,213,257)(H,214,246)(H,215,250)(H,216,252)(H,217,254)(H,218,249)(H,219,256)(H,220,244)(H,221,239)(H,222,253)(H4,181,182,191)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)(H4,189,190,195)/t89-,90+,104-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,137-,138-,171-/m0/s1

Standard InChI Key:  PHLVNKXXDSRLAY-ZHQHOMBHSA-N

Alternative Forms

1. Parent:

   

   ALA5207830

   ---

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

Calculated Properties

Molecular Weight: 3776.30

Molecular Weight (Monoisotopic): 3773.8109

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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Np Likeness Score: ┄

References

1. Zhou J, Bian X, Kan Z, Cai Z, Jiang Y, Wang Z, Li Y, Shi W, Qian H..  (2022)  In Silico Exploration and Biological Evaluation of Bispecific Peptides Derived from Anti-HER2 Antibodies and Peptide-Camptothecin Conjugates for HER2-Positive Breast Cancer.,  65  (22.0): [PMID:36351049] [10.1021/acs.jmedchem.2c00968]

Source

Source(1):

• Scientific Literature