Drug ID:   | NPD7810 |
Drug Name:   | Aplaviroc Hydrochloride |
Molecular Formula:   | C33H43N3O6.ClH |
Canonical SMILES:   | CCCCN1C(=O)[C@H](N=C(C21CCN(CC2)Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O)O)[C@@H](C1CCCCC1)O.Cl |
Standard InCHI:   | InChI=1S/C33H43N3O6.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40;/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40);1H/t28-,29-;/m1./s1 |
Standard InCHIKey:   | QNNBMSGFNQRUEH-PQQSRXGVSA-N |
Max Developmental Stage:   | Phase 3 |
Max Developmental Stage Source:   | ChEMBL |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Intermediate Similarity | 0.8085 | NPC315542 |
Intermediate Similarity | 0.7849 | NPC155506 |
Intermediate Similarity | 0.7849 | NPC159767 |
Intermediate Similarity | 0.7754 | NPC473402 |
Intermediate Similarity | 0.7742 | NPC230611 |
Intermediate Similarity | 0.7701 | NPC306804 |
Intermediate Similarity | 0.7692 | NPC473407 |
Intermediate Similarity | 0.7692 | NPC473378 |
Intermediate Similarity | 0.7688 | NPC123859 |
Intermediate Similarity | 0.7676 | NPC107938 |
Intermediate Similarity | 0.7676 | NPC294516 |
Intermediate Similarity | 0.766 | NPC476227 |
Intermediate Similarity | 0.7641 | NPC283207 |
Intermediate Similarity | 0.7641 | NPC469437 |
Intermediate Similarity | 0.7617 | NPC235194 |
Intermediate Similarity | 0.7606 | NPC137627 |
Intermediate Similarity | 0.7594 | NPC40234 |
Intermediate Similarity | 0.7588 | NPC144314 |
Intermediate Similarity | 0.7577 | NPC276120 |
Intermediate Similarity | 0.7566 | NPC279871 |
Intermediate Similarity | 0.7562 | NPC242728 |
Intermediate Similarity | 0.7552 | NPC327005 |
Intermediate Similarity | 0.755 | NPC50548 |
Intermediate Similarity | 0.7539 | NPC45037 |
Intermediate Similarity | 0.7539 | NPC269750 |
Intermediate Similarity | 0.7539 | NPC194671 |
Intermediate Similarity | 0.7538 | NPC149962 |
Intermediate Similarity | 0.7527 | NPC254700 |
Intermediate Similarity | 0.7513 | NPC273755 |
Intermediate Similarity | 0.75 | NPC196091 |
Intermediate Similarity | 0.7488 | NPC311357 |
Intermediate Similarity | 0.7474 | NPC473354 |
Intermediate Similarity | 0.7474 | NPC294951 |
Intermediate Similarity | 0.7462 | NPC64140 |
Intermediate Similarity | 0.7462 | NPC174122 |
Intermediate Similarity | 0.7461 | NPC309692 |
Intermediate Similarity | 0.744 | NPC153365 |
Intermediate Similarity | 0.7435 | NPC50016 |
Intermediate Similarity | 0.7427 | NPC257266 |
Intermediate Similarity | 0.7424 | NPC477526 |
Intermediate Similarity | 0.7411 | NPC234069 |
Intermediate Similarity | 0.7407 | NPC471568 |
Intermediate Similarity | 0.7407 | NPC473693 |
Intermediate Similarity | 0.7394 | NPC473502 |
Intermediate Similarity | 0.7391 | NPC257728 |
Intermediate Similarity | 0.7382 | NPC164608 |
Intermediate Similarity | 0.7379 | NPC314946 |
Intermediate Similarity | 0.7368 | NPC89831 |
Intermediate Similarity | 0.7358 | NPC475421 |
Intermediate Similarity | 0.7347 | NPC138083 |
Intermediate Similarity | 0.7344 | NPC129578 |
Intermediate Similarity | 0.7333 | NPC471526 |
Intermediate Similarity | 0.7333 | NPC9373 |
Intermediate Similarity | 0.732 | NPC32064 |
Intermediate Similarity | 0.7316 | NPC475123 |
Intermediate Similarity | 0.7316 | NPC475204 |
Intermediate Similarity | 0.7316 | NPC46009 |
Intermediate Similarity | 0.7311 | NPC38964 |
Intermediate Similarity | 0.7304 | NPC477551 |
Intermediate Similarity | 0.7296 | NPC471050 |
Intermediate Similarity | 0.7296 | NPC471048 |
Intermediate Similarity | 0.7296 | NPC471049 |
Intermediate Similarity | 0.7292 | NPC471165 |
Intermediate Similarity | 0.7291 | NPC477552 |
Intermediate Similarity | 0.7291 | NPC83019 |
Intermediate Similarity | 0.7291 | NPC477550 |
Intermediate Similarity | 0.7286 | NPC163961 |
Intermediate Similarity | 0.7286 | NPC473305 |
Intermediate Similarity | 0.7286 | NPC29531 |
Intermediate Similarity | 0.7286 | NPC326333 |
Intermediate Similarity | 0.7282 | NPC476321 |
Intermediate Similarity | 0.7268 | NPC316164 |
Intermediate Similarity | 0.7264 | NPC314083 |
Intermediate Similarity | 0.7264 | NPC328763 |
Intermediate Similarity | 0.7258 | NPC287757 |
Intermediate Similarity | 0.7258 | NPC319320 |
Intermediate Similarity | 0.7245 | NPC470903 |
Intermediate Similarity | 0.7245 | NPC470112 |
Intermediate Similarity | 0.7245 | NPC167763 |
Intermediate Similarity | 0.7243 | NPC82056 |
Intermediate Similarity | 0.7241 | NPC204580 |
Intermediate Similarity | 0.7228 | NPC184933 |
Intermediate Similarity | 0.7228 | NPC59827 |
Intermediate Similarity | 0.7228 | NPC471563 |
Intermediate Similarity | 0.7217 | NPC326027 |
Intermediate Similarity | 0.7213 | NPC214239 |
Intermediate Similarity | 0.7204 | NPC56635 |
Intermediate Similarity | 0.7202 | NPC26108 |
Intermediate Similarity | 0.72 | NPC240130 |
Intermediate Similarity | 0.72 | NPC61332 |
Intermediate Similarity | 0.7196 | NPC472923 |
Intermediate Similarity | 0.719 | NPC293347 |
Intermediate Similarity | 0.7173 | NPC186617 |
Intermediate Similarity | 0.7173 | NPC471651 |
Intermediate Similarity | 0.7172 | NPC299806 |
Intermediate Similarity | 0.7164 | NPC248822 |
Intermediate Similarity | 0.7158 | NPC473491 |
Intermediate Similarity | 0.7157 | NPC471592 |
Intermediate Similarity | 0.715 | NPC248670 |
Intermediate Similarity | 0.7143 | NPC264938 |
Intermediate Similarity | 0.7143 | NPC17760 |
Intermediate Similarity | 0.7136 | NPC476661 |
Intermediate Similarity | 0.7135 | NPC39431 |
Intermediate Similarity | 0.7122 | NPC477527 |
Intermediate Similarity | 0.7122 | NPC323662 |
Intermediate Similarity | 0.7121 | NPC473562 |
Intermediate Similarity | 0.7113 | NPC136797 |
Intermediate Similarity | 0.7113 | NPC158277 |
Intermediate Similarity | 0.7107 | NPC329816 |
Intermediate Similarity | 0.7102 | NPC266425 |
Intermediate Similarity | 0.7101 | NPC476662 |
Intermediate Similarity | 0.71 | NPC329731 |
Intermediate Similarity | 0.7097 | NPC170101 |
Intermediate Similarity | 0.7095 | NPC314596 |
Intermediate Similarity | 0.7095 | NPC79130 |
Intermediate Similarity | 0.7094 | NPC65714 |
Intermediate Similarity | 0.7094 | NPC471825 |
Intermediate Similarity | 0.7088 | NPC16188 |
Intermediate Similarity | 0.7087 | NPC267414 |
Intermediate Similarity | 0.7083 | NPC284236 |
Intermediate Similarity | 0.7083 | NPC316368 |
Intermediate Similarity | 0.7074 | NPC244336 |
Intermediate Similarity | 0.7065 | NPC324081 |
Intermediate Similarity | 0.7037 | NPC478046 |
Intermediate Similarity | 0.7037 | NPC321226 |
Intermediate Similarity | 0.7037 | NPC478047 |
Intermediate Similarity | 0.7037 | NPC180210 |
Intermediate Similarity | 0.7037 | NPC328856 |
Intermediate Similarity | 0.7037 | NPC314914 |
Intermediate Similarity | 0.7033 | NPC81026 |
Intermediate Similarity | 0.7031 | NPC328649 |
Intermediate Similarity | 0.7024 | NPC308709 |
Intermediate Similarity | 0.7024 | NPC473371 |
Intermediate Similarity | 0.7024 | NPC477258 |
Intermediate Similarity | 0.702 | NPC473404 |
Intermediate Similarity | 0.7015 | NPC94862 |
Intermediate Similarity | 0.7015 | NPC4910 |
Intermediate Similarity | 0.7011 | NPC245974 |
Intermediate Similarity | 0.7011 | NPC132771 |
Intermediate Similarity | 0.701 | NPC302715 |
Remote Similarity | 0.6995 | NPC14390 |
Remote Similarity | 0.6995 | NPC35345 |
Remote Similarity | 0.6991 | NPC478048 |
Remote Similarity | 0.6979 | NPC61004 |
Remote Similarity | 0.6978 | NPC266741 |
Remote Similarity | 0.6977 | NPC315253 |
Remote Similarity | 0.6972 | NPC37957 |
Remote Similarity | 0.6971 | NPC473450 |
Remote Similarity | 0.697 | NPC241704 |
Remote Similarity | 0.697 | NPC222524 |
Remote Similarity | 0.6965 | NPC116007 |
Remote Similarity | 0.6954 | NPC329992 |
Remote Similarity | 0.6952 | NPC473460 |
Remote Similarity | 0.6951 | NPC315914 |
Remote Similarity | 0.6949 | NPC470392 |
Remote Similarity | 0.6946 | NPC208890 |
Remote Similarity | 0.6935 | NPC233702 |
Remote Similarity | 0.6931 | NPC471649 |
Remote Similarity | 0.6927 | NPC63931 |
Remote Similarity | 0.6915 | NPC244509 |
Remote Similarity | 0.6908 | NPC24228 |
Remote Similarity | 0.6908 | NPC36607 |
Remote Similarity | 0.6907 | NPC66490 |
Remote Similarity | 0.6903 | NPC185031 |
Remote Similarity | 0.6902 | NPC247298 |
Remote Similarity | 0.69 | NPC32154 |
Remote Similarity | 0.69 | NPC99723 |
Remote Similarity | 0.6898 | NPC202198 |
Remote Similarity | 0.6897 | NPC230098 |
Remote Similarity | 0.6897 | NPC162694 |
Remote Similarity | 0.6875 | NPC70290 |
Remote Similarity | 0.6875 | NPC124302 |
Remote Similarity | 0.6875 | NPC46744 |
Remote Similarity | 0.6875 | NPC215098 |
Remote Similarity | 0.6875 | NPC73020 |
Remote Similarity | 0.6875 | NPC14622 |
Remote Similarity | 0.6872 | NPC474858 |
Remote Similarity | 0.6869 | NPC315631 |
Remote Similarity | 0.6869 | NPC476496 |
Remote Similarity | 0.686 | NPC33256 |
Remote Similarity | 0.6845 | NPC94499 |
Remote Similarity | 0.684 | NPC473422 |
Remote Similarity | 0.6839 | NPC223207 |
Remote Similarity | 0.6839 | NPC135006 |
Remote Similarity | 0.6837 | NPC328494 |
Remote Similarity | 0.683 | NPC248903 |
Remote Similarity | 0.6828 | NPC316292 |
Remote Similarity | 0.6827 | NPC234318 |
Remote Similarity | 0.6825 | NPC328700 |
Remote Similarity | 0.6825 | NPC476268 |
Remote Similarity | 0.6825 | NPC2173 |
Remote Similarity | 0.6825 | NPC119818 |
Remote Similarity | 0.6825 | NPC202771 |
Remote Similarity | 0.6822 | NPC476495 |
Remote Similarity | 0.6822 | NPC94687 |
Remote Similarity | 0.6822 | NPC106840 |
Remote Similarity | 0.6818 | NPC153923 |
Remote Similarity | 0.6816 | NPC220961 |
Remote Similarity | 0.6814 | NPC477259 |
Remote Similarity | 0.6814 | NPC471650 |
Molecular Weight   | 577.32 |
ALogP   | -3.763 |
MLogP   | 4.1 |
XLogP   | 5.87 |
HDA   | 8 |
HBD   | 3 |
Rotatable Bonds   | 14 |
TPSA   | 122.9 |
RO5 Violation   | 1 |