NPASS drugs

Drug Information

Drug ID:	NPD6632
Drug Name:
Molecular Formula:	C26H33FN4O3S
Canonical SMILES:	CN[C@H](C(=N[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1ccc(cc1)F)C1CCCCC1)O)C
Standard InCHI:	InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
Standard InCHIKey:	UFPFGVNKHCLJJO-SSKFGXFMSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6632

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.

Range	Similarity Score Range
0-0.1	251
0.1-0.2	2145
0.2-0.3	11156
0.3-0.4	12896
0.4-0.5	2822
0.5-0.6	1495
0.6-0.7	111
0.7-0.8	14
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7742	NPC96016
Intermediate Similarity	0.7634	NPC161143
Intermediate Similarity	0.7592	NPC165538
Intermediate Similarity	0.7487	NPC122427
Intermediate Similarity	0.7396	NPC329961
Intermediate Similarity	0.7333	NPC239660
Intermediate Similarity	0.7333	NPC106235
Intermediate Similarity	0.7256	NPC475196
Intermediate Similarity	0.7151	NPC476103
Intermediate Similarity	0.7129	NPC75498

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Drug Structure

NPD6632 OpenBabel08211710072D 37 40 0 0 1 0 0 0 0 0999 V2000 0.9554 -6.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 -7.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -3.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 -2.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -4.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 -4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 -0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 -1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 -6.1952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1701 -3.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.9706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1756 -3.5591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -5.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -2.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -5.7024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -7.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -4.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -1.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 -5.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -2.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 -6.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -5.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 1 1 1 0 0 0 16 24 1 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 21 25 1 6 0 0 0 21 31 1 0 0 0 0 22 26 1 6 0 0 0 22 30 1 0 0 0 0 23 32 2 0 0 0 0 24 30 2 3 0 0 0 24 33 1 0 0 0 0 25 29 2 0 0 0 0 25 35 1 0 0 0 0 26 31 1 0 0 0 0 26 34 2 0 0 0 0 28 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005392
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24737642
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.23
ALogP	-1.7646
MLogP	3.33
XLogP	4.656
HDA	7
HBD	2
Rotatable Bonds	13
TPSA	123.13
RO5 Violation	0